3-(hydroxymethyl)-2,4-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 244157
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1c(c(c(cc1)C)CO)C)Cl
• Canonical SMILES: OCc1c(C)ccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-3-4-9(14(10,12)13)7(2)8(6)5-11/h3-4,11H,5H2,1-2H3
• InChIKey: AVJITMMRQDKJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-2,4-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(hydroxymethyl)-2,4-dimethylbenzenesulfonyl chloride
• Synonyms: 3-(hydroxymethyl)-2,4-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144000
• PubChem SID: 164300067
• PubChem CID: 71757432

CALCULATED PROPERTIES

• Acid pKa: 14.718672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1790419
• LogD (pH = 7.4): 2.1790419
• Log P: 2.1790419
• Molar Refractivity: 57.1505 cm^3
• Polarizability: 22.40449 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.03

Product Information

• Purity: 95%