3-(methoxymethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 268820
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1cc(COC)ccc1)Cl
• Canonical SMILES: COCc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-12-6-7-3-2-4-8(5-7)13(9,10)11/h2-5H,6H2,1H3
• InChIKey: GZHZNHHCIDCIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(methoxymethyl)benzenesulfonyl chloride
• Synonyms: 3-(methoxymethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11650727
• PubChem SID: 164324730
• PubChem CID: 43363691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7953256
• LogD (pH = 7.4): 1.7953256
• Log P: 1.7953256
• Molar Refractivity: 51.8193 cm^3
• Polarizability: 20.79099 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.032

Product Information

• Purity: 95%