4-methoxy-2,3,5-trimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 114118
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1c(c(c(c(c1)C)OC)C)C)Cl
• Canonical SMILES: COc1c(C)cc(c(c1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO3S/c1-6-5-9(15(11,12)13)7(2)8(3)10(6)14-4/h5H,1-4H3
• InChIKey: HJTXBIBJKUBWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3,5-trimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2,3,5-trimethylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-2,3,5-trimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 1016500-29-0
• MDL Number: MFCD09813955
• PubChem SID: 162099161
• PubChem CID: 20118715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3021417
• LogD (pH = 7.4): 3.3021417
• Log P: 3.3021417
• Molar Refractivity: 61.839 cm^3
• Polarizability: 24.218273 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.935

Product Information

• Purity: 95%