Chemical Components in the PDB

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BNS : Summary

Code

BNS

One-letter code

X

Molecule name

benzenesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 benzenesulfonic acid
OpenEye OEToolkits 1.7.0 benzenesulfonic acid

Formula

C6 H6 O3 S

Formal charge

0

Molecular weight

158.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c1ccccc1
SMILES CACTVS 3.370 O[S](=O)(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)O

IUPAC InChI

InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

IUPAC InChI key

SRSXLGNVWSONIS-UHFFFAOYSA-N
BNS

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned