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VWT : Summary

Code

VWT

One-letter code

X

Molecule name

4-cyanobenzenesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-cyanobenzenesulfonic acid

Formula

C7 H5 N O3 S

Formal charge

0

Molecular weight

183.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)S(=O)(=O)O

IUPAC InChI

InChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)

IUPAC InChI key

SLBRSTXWIBNAOM-UHFFFAOYSA-N
VWT

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-12

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned