2-chloro-5-(dimethylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 241643
• Molecular Formular: C9H9Cl2NO3S
• Molecular Mass: 282.14366
• Monoisotopic Mass: 280.96801951
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1Cl)Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl)C
• InChI: InChI=1S/C9H9Cl2NO3S/c1-12(2)9(13)6-3-4-7(10)8(5-6)16(11,14)15/h3-5H,1-2H3
• InChIKey: CXWJULIUIKXPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dimethylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-(dimethylcarbamoyl)benzenesulfonyl chloride
• Synonyms: 2-chloro-5-(dimethylcarbamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11650707
• PubChem SID: 164297553
• PubChem CID: 43363678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8215858
• LogD (pH = 7.4): 1.8215859
• Log P: 1.8215859
• Molar Refractivity: 63.9288 cm^3
• Polarizability: 24.959314 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.576

Product Information

• Purity: 95%