3,4-dihydro-2H-1-benzopyran-6-sulfonic acid

• ChemBase ID: 246786
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1cc2c(OCCC2)cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C9H10O4S/c10-14(11,12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,10,11,12)
• InChIKey: ZCDMGFHZKGALMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-sulfonic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-sulfonic acid
• Synonyms: 3,4-dihydro-2H-1-benzopyran-6-sulfonic acid

Database IDs

• MDL Number: MFCD21963234
• PubChem SID: 164302696
• PubChem CID: 22471808

CALCULATED PROPERTIES

• Acid pKa: -2.2225487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8954584
• LogD (pH = 7.4): -0.8954603
• Log P: 1.4809384
• Molar Refractivity: 51.0543 cm^3
• Polarizability: 20.374798 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): -0.182

Product Information

• Purity: 95%