(5-chloro-2-methoxyphenyl)methanesulfonyl chloride

• ChemBase ID: 267898
• Molecular Formular: C8H8Cl2O3S
• Molecular Mass: 255.11832
• Monoisotopic Mass: 253.95712048
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)Cl)OC)Cl
• Canonical SMILES: COc1ccc(cc1CS(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O3S/c1-13-8-3-2-7(9)4-6(8)5-14(10,11)12/h2-4H,5H2,1H3
• InChIKey: RBXYTWGJFABQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methoxyphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)methanesulfonyl chloride
• Synonyms: (5-chloro-2-methoxyphenyl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD12783408
• PubChem SID: 164323808
• PubChem CID: 47003152

CALCULATED PROPERTIES

• Acid pKa: 17.801588
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1280584
• LogD (pH = 7.4): 2.1280584
• Log P: 2.1280584
• Molar Refractivity: 56.1076 cm^3
• Polarizability: 22.760515 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%