3-(dimethylamino)-4-methylbenzene-1-sulfonyl chloride hydrochloride

• ChemBase ID: 236993
• Molecular Formular: C9H13Cl2NO2S
• Molecular Mass: 270.17602
• Monoisotopic Mass: 269.00440502
• SMILES: S(=O)(=O)(c1cc(N(C)C)c(cc1)C)Cl.Cl
• Canonical SMILES: CN(c1cc(ccc1C)S(=O)(=O)Cl)C.Cl
• InChI: InChI=1S/C9H12ClNO2S.ClH/c1-7-4-5-8(14(10,12)13)6-9(7)11(2)3;/h4-6H,1-3H3;1H
• InChIKey: YYJRWOULAPNWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4-methylbenzene-1-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)-4-methylbenzenesulfonyl chloride hydrochloride
• Synonyms: 3-(dimethylamino)-4-methylbenzene-1-sulfonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD22369872
• PubChem SID: 164292903
• PubChem CID: 71755830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5407917
• LogD (pH = 7.4): 2.5410113
• Log P: 2.5410142
• Molar Refractivity: 59.722 cm^3
• Polarizability: 22.974937 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%