2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 30526
• Molecular Formular: C7H7ClO3S
• Molecular Mass: 206.64668
• Monoisotopic Mass: 205.98044276
• SMILES: S(=O)(=O)(c1c(OC)cccc1)Cl
• Canonical SMILES: COc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO3S/c1-11-6-4-2-3-5-7(6)12(8,9)10/h2-5H,1H3
• InChIKey: GYOBZOBUOMDRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxybenzenesulfonyl chloride
• Synonyms: 2-Methoxy-benzenesulfonyl chloride; 2-methoxybenzenesulfonyl chloride; 2-methoxybenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 10130-87-7
• MDL Number: MFCD01961367
• PubChem SID: 160993833
• PubChem CID: 3745851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7618775
• LogD (pH = 7.4): 1.7618775
• Log P: 1.7618775
• Molar Refractivity: 46.7154 cm^3
• Polarizability: 18.962498 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01
• Hydrophobicity(logP): 0.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%