3-chloro-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 57493
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: S(=O)(=O)(N(C)C)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C5H12ClNO2S/c1-7(2)10(8,9)5-3-4-6/h3-5H2,1-2H3
• InChIKey: NCZGIOUJVDTSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-Chloro-N,N-dimethylpropane-1-sulfonamide; 3-chloro-N,N-dimethyl-1-propanesulfonamide

Database IDs

• CAS Number: 78472-00-1
• MDL Number: MFCD10015277
• PubChem SID: 162062256
• PubChem CID: 10035328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21125859
• LogD (pH = 7.4): -0.21125859
• Log P: -0.21125859
• Molar Refractivity: 42.1928 cm^3
• Polarizability: 17.187536 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.309

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%