[3-(dimethylamino)phenyl]methanesulfonyl chloride

• ChemBase ID: 814291
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: C(S(=O)(=O)Cl)c1cc(ccc1)N(C)C
• Canonical SMILES: CN(c1cccc(c1)CS(=O)(=O)Cl)C
• InChI: InChI=1S/C9H12ClNO2S/c1-11(2)9-5-3-4-8(6-9)7-14(10,12)13/h3-6H,7H2,1-2H3
• InChIKey: ITVGIMNVJLTNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [3-(dimethylamino)phenyl]methanesulfonyl chloride
• Synonyms: (3-(dimethylamino)phenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196156-70-3

CALCULATED PROPERTIES

• Acid pKa: 19.636509
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7247052
• LogD (pH = 7.4): 1.7888466
• Log P: 1.7897289
• Molar Refractivity: 59.2682 cm^3
• Polarizability: 23.086226 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%