2H-chromene-3-sulfonyl chloride

• ChemBase ID: 281895
• Molecular Formular: C9H7ClO3S
• Molecular Mass: 230.66808
• Monoisotopic Mass: 229.98044276
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C9H7ClO3S/c10-14(11,12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2
• InChIKey: XGCKSIZJWKXGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 2H-chromene-3-sulfonyl chloride
• Synonyms: 2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040183
• PubChem SID: 180667426
• PubChem CID: 47003548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.755739
• LogD (pH = 7.4): 1.755739
• Log P: 1.755739
• Molar Refractivity: 55.5 cm^3
• Polarizability: 21.754753 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%