3-(dimethylamino)benzene-1-sulfonyl chloride

• ChemBase ID: 242036
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(c1cc(N(C)C)ccc1)Cl
• Canonical SMILES: CN(c1cccc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H10ClNO2S/c1-10(2)7-4-3-5-8(6-7)13(9,11)12/h3-6H,1-2H3
• InChIKey: KZNBMKMFIGSQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200075
• PubChem SID: 164297946
• PubChem CID: 53414704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0274756
• LogD (pH = 7.4): 2.0275912
• Log P: 2.0275927
• Molar Refractivity: 54.6808 cm^3
• Polarizability: 21.219393 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%