4-hydroxy-3,4-dihydro-2H-1λ6-benzothiopyran-1,1-dione

• ChemBase ID: 241443
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S1(=O)(=O)c2c(C(CC1)O)cccc2
• Canonical SMILES: OC1CCS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
• InChIKey: HDWSBBCZEGJIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• IUPAC Traditional name: 4-hydroxy-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• Synonyms: 4-hydroxy-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione

Database IDs

• MDL Number: MFCD12047732
• PubChem SID: 164297353
• PubChem CID: 15270236

CALCULATED PROPERTIES

• Acid pKa: 14.043387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14659567
• LogD (pH = 7.4): 0.14659558
• Log P: 0.14659567
• Molar Refractivity: 49.3611 cm^3
• Polarizability: 19.900108 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.592

Product Information

• Purity: 95%