3-(dimethylamino)propane-1-sulfonyl chloride

• ChemBase ID: 814274
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C(CCN(C)C)S(=O)(=O)Cl
• Canonical SMILES: CN(CCCS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H12ClNO2S/c1-7(2)4-3-5-10(6,8)9/h3-5H2,1-2H3
• InChIKey: NNMNSJXDCAKREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(dimethylamino)propane-1-sulfonyl chloride
• Synonyms: 3-(dimethylamino)propane-1-sulfonyl chloride

Database IDs

• CAS Number: 273380-48-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.700141
• LogD (pH = 7.4): -0.19058171
• Log P: 0.035816222
• Molar Refractivity: 43.1115 cm^3
• Polarizability: 17.610723 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%