3-(cyclopropylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 260486
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)Cl
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)Cl)NC1CC1
• InChI: InChI=1S/C10H10ClNO3S/c11-16(14,15)9-3-1-2-7(6-9)10(13)12-8-4-5-8/h1-3,6,8H,4-5H2,(H,12,13)
• InChIKey: SSINZHMPWHVPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807507
• PubChem SID: 164316396
• PubChem CID: 18072530

CALCULATED PROPERTIES

• Acid pKa: 14.045086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4594295
• LogD (pH = 7.4): 1.4594296
• Log P: 1.4594297
• Molar Refractivity: 61.4385 cm^3
• Polarizability: 24.088238 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%