4-propanamidobenzene-1-sulfonyl chloride

• ChemBase ID: 266091
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO3S/c1-2-9(12)11-7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: GLVXFKWVEJWTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-propanamidobenzenesulfonyl chloride
• Synonyms: 4-propanamidobenzene-1-sulfonyl chloride; 4-(propionylamino)benzenesulfonyl chloride

Database IDs

• CAS Number: 7139-88-0
• MDL Number: MFCD08457411
• PubChem SID: 164322001
• PubChem CID: 12900502

CALCULATED PROPERTIES

• Acid pKa: 13.256059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.857795
• LogD (pH = 7.4): 1.8577945
• Log P: 1.857795
• Molar Refractivity: 59.7421 cm^3
• Polarizability: 23.165161 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.282

Product Information

• Purity: 95%