2-(dimethylamino)ethane-1-sulfonyl chloride

• ChemBase ID: 814267
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: C(CN(C)C)S(=O)(=O)Cl
• Canonical SMILES: CN(CCS(=O)(=O)Cl)C
• InChI: InChI=1S/C4H10ClNO2S/c1-6(2)3-4-9(5,7)8/h3-4H2,1-2H3
• InChIKey: GZIHJZQDTQEGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(dimethylamino)ethanesulfonyl chloride
• Synonyms: 2-(dimethylamino)ethanesulfonyl chloride

Database IDs

• CAS Number: 654073-18-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35047364
• LogD (pH = 7.4): -0.03022624
• Log P: -0.024143517
• Molar Refractivity: 38.2461 cm^3
• Polarizability: 15.791657 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%