2-oxo-5,6,7,8-tetrahydro-2H-chromene-3-sulfonyl chloride

• ChemBase ID: 276033
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: c1(S(=O)(=O)Cl)c(=O)oc2c(c1)CCCC2
• Canonical SMILES: O=c1oc2CCCCc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c10-15(12,13)8-5-6-3-1-2-4-7(6)14-9(8)11/h5H,1-4H2
• InChIKey: HBFQZILBOODQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-5,6,7,8-tetrahydro-2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 2-oxo-5,6,7,8-tetrahydrochromene-3-sulfonyl chloride
• Synonyms: 2-oxo-5,6,7,8-tetrahydro-2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200328
• PubChem SID: 164331943
• PubChem CID: 54593979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6978656
• LogD (pH = 7.4): 1.6978656
• Log P: 1.6978656
• Molar Refractivity: 57.7001 cm^3
• Polarizability: 22.356401 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%