3-[(prop-2-en-1-yl)carbamoyl]benzene-1-sulfonyl chloride

• ChemBase ID: 260349
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)Cl
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c1-2-6-12-10(13)8-4-3-5-9(7-8)16(11,14)15/h2-5,7H,1,6H2,(H,12,13)
• InChIKey: QJDBFONVIBPDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)carbamoyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-[(prop-2-en-1-yl)carbamoyl]benzenesulfonyl chloride
• Synonyms: 3-(prop-2-en-1-ylcarbamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09812732
• PubChem SID: 164316259
• PubChem CID: 18071689

CALCULATED PROPERTIES

• Acid pKa: 13.948529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7251148
• LogD (pH = 7.4): 1.725115
• Log P: 1.7251151
• Molar Refractivity: 63.39 cm^3
• Polarizability: 24.544888 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%