3-carbamoyl-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 256059
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1cc(C(=O)N)c(cc1)C)Cl
• Canonical SMILES: NC(=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: FUNYLTYTTCGXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-carbamoyl-4-methylbenzenesulfonyl chloride
• Synonyms: 3-(aminocarbonyl)-4-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09049243
• PubChem SID: 164311969
• PubChem CID: 12578633

CALCULATED PROPERTIES

• Acid pKa: 13.830754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2836105
• LogD (pH = 7.4): 1.2836107
• Log P: 1.2836106
• Molar Refractivity: 54.3718 cm^3
• Polarizability: 21.082932 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.158

Product Information

• Purity: 95%