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TSU : Summary
Code
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TSU
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One-letter code
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X
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Molecule name
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PARA-TOLUENE SULFONATE
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Systematic names
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Formula
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C7 H8 O3 S
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Formal charge
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0
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Molecular weight
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172.202 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(O)c1ccc(cc1)C |
SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1ccc(cc1)S(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1ccc(cc1)S(=O)(=O)O |
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IUPAC InChI | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) |
IUPAC InChI key | JOXIMZWYDAKGHI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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19 (11 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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