3-methanesulfonamido-2,4,6-trimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 261563
• Molecular Formular: C10H14ClNO4S2
• Molecular Mass: 311.80546
• Monoisotopic Mass: 311.00527761
• SMILES: S(=O)(=O)(c1c(c(NS(=O)(=O)C)c(cc1C)C)C)Cl
• Canonical SMILES: Cc1cc(C)c(c(c1NS(=O)(=O)C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H14ClNO4S2/c1-6-5-7(2)10(18(11,15)16)8(3)9(6)12-17(4,13)14/h5,12H,1-4H3
• InChIKey: OCJIUIOHHITCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-2,4,6-trimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methanesulfonamido-2,4,6-trimethylbenzenesulfonyl chloride
• Synonyms: 3-methanesulfonamido-2,4,6-trimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09047952
• PubChem SID: 164317473
• PubChem CID: 16775518

CALCULATED PROPERTIES

• Acid pKa: 10.082294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8329421
• LogD (pH = 7.4): 1.8321534
• Log P: 1.8329521
• Molar Refractivity: 72.059 cm^3
• Polarizability: 28.941788 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%