Chemical Components in the PDB

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SML : Summary

Code

SML

One-letter code

X

Molecule name

PHENYL METHYL SULFONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (methylsulfonyl)benzene
OpenEye OEToolkits 1.5.0 methylsulfonylbenzene

Formula

C7 H8 O2 S

Formal charge

0

Molecular weight

156.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 methyl phenyl sulfone
SMILES CACTVS 3.341 C[S](=O)(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccccc1
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccccc1

IUPAC InChI

InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3

IUPAC InChI key

JCDWETOKTFWTHA-UHFFFAOYSA-N
SML

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned