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2-Phenylpropane-1-sulfonamide

CAT: 0926-BDA65316-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BDA65316-01Size:50 mg
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CAS Number
76653-16-2
MDL Number
MFCD16672062
Smiles
CC (CS (=O) (=O) N) C1=CC=CC=C1
Molecular Formula
C9H13NO2S
Molecular Weight
199.27 g/mol
Controlled
No

Chemical Information

beta-Methylbenzeneethanesulfonamide
CAS Number76653-16-2
PubChem CID23502069
IUPAC Name2-phenylpropane-1-sulfonamide
Molecular FormulaC9H13NO2S
Molecular Weight199.27
XLogP1.2
Topological Polar Surface Area68.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity237
SMILES
CC(CS(=O)(=O)N)C1=CC=CC=C1
InChI
InChI=1S/C9H13NO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,10,11,12)
InChIKey
HXLOQIXEAPZOSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of beta-Methylbenzeneethanesulfonamide
CAS: 76653-16-2
CID: 23502069
Formula: C9H13NO2S
MW: 199.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.27
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass199.06669983
Monoisotopic Mass199.06669983
Topological Polar Surface Area68.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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