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

• ChemBase ID: 276034
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: c1(S(=O)(=O)N)c(=O)oc2c(c1)CCCC2
• Canonical SMILES: O=c1oc2CCCCc2cc1S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c10-15(12,13)8-5-6-3-1-2-4-7(6)14-9(8)11/h5H,1-4H2,(H2,10,12,13)
• InChIKey: IITYFCFSRKUYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382015
• PubChem SID: 164331944
• PubChem CID: 54593980

CALCULATED PROPERTIES

• Acid pKa: 7.432335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35312605
• LogD (pH = 7.4): 0.11612898
• Log P: 0.3575934
• Molar Refractivity: 55.6638 cm^3
• Polarizability: 21.552773 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%