3-methanesulfonyl-2,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 271006
• Molecular Formular: C9H11ClO4S2
• Molecular Mass: 282.76424
• Monoisotopic Mass: 281.97872851
• SMILES: S(=O)(=O)(c1c(c(S(=O)(=O)C)cc(c1)C)C)Cl
• Canonical SMILES: Cc1cc(c(c(c1)S(=O)(=O)Cl)C)S(=O)(=O)C
• InChI: InChI=1S/C9H11ClO4S2/c1-6-4-8(15(3,11)12)7(2)9(5-6)16(10,13)14/h4-5H,1-3H3
• InChIKey: ZJOWCZXFVXWKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methanesulfonyl-2,5-dimethylbenzenesulfonyl chloride
• Synonyms: 3-methanesulfonyl-2,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17977050
• PubChem SID: 164326916
• PubChem CID: 50987701

CALCULATED PROPERTIES

• Acid pKa: 19.68178
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7867001
• LogD (pH = 7.4): 1.7867001
• Log P: 1.7867001
• Molar Refractivity: 64.3382 cm^3
• Polarizability: 25.999407 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%