2-cyano-5-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 291661
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: O=S(=O)(c1cc(OC)ccc1C#N)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)C#N
• InChI: InChI=1S/C8H6ClNO3S/c1-13-7-3-2-6(5-10)8(4-7)14(9,11)12/h2-4H,1H3
• InChIKey: CFOVDTUMIVSQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-5-methoxybenzenesulfonyl chloride
• Synonyms: 2-Cyano-5-methoxybenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 201935-41-3
• MDL Number: MFCD12026184
• PubChem SID: 180677192
• PubChem CID: 55279126

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6179738
• LogD (pH = 7.4): 1.6179738
• Log P: 1.6179738
• Molar Refractivity: 52.437 cm^3
• Polarizability: 20.827385 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%