3-(ethanesulfonyl)-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 284832
• Molecular Formular: C9H11ClO4S2
• Molecular Mass: 282.76424
• Monoisotopic Mass: 281.97872851
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)C)Cl
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO4S2/c1-3-15(11,12)9-6-8(16(10,13)14)5-4-7(9)2/h4-6H,3H2,1-2H3
• InChIKey: SASHJLAXGBRQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502262
• PubChem SID: 180670363
• PubChem CID: 54596110

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7822759
• LogD (pH = 7.4): 1.7822759
• Log P: 1.7822759
• Molar Refractivity: 63.9626 cm^3
• Polarizability: 26.069595 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.443

Product Information

• Purity: 95%