3,4-dichloro-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 250956
• Molecular Formular: C9H9Cl2NO2S
• Molecular Mass: 266.14426
• Monoisotopic Mass: 264.97310489
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h2-4,6,12H,1,5H2
• InChIKey: GOQAJAKAROYQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dichloro-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: 3,4-dichloro-N-(prop-2-en-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD04623642
• PubChem SID: 164306866
• PubChem CID: 2398401

CALCULATED PROPERTIES

• Acid pKa: 8.96643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7421603
• LogD (pH = 7.4): 2.7320051
• Log P: 2.742292
• Molar Refractivity: 61.8849 cm^3
• Polarizability: 24.753801 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%