2-[2-(chlorosulfonyl)-4H,6H,7H-thieno[3,2-c]pyran-4-yl]acetic acid

• ChemBase ID: 282182
• Molecular Formular: C9H9ClO5S2
• Molecular Mass: 296.74776
• Monoisotopic Mass: 295.95799307
• SMILES: c1(S(=O)(=O)Cl)cc2c(s1)CCOC2CC(=O)O
• Canonical SMILES: OC(=O)CC1OCCc2c1cc(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S2/c10-17(13,14)9-3-5-6(4-8(11)12)15-2-1-7(5)16-9/h3,6H,1-2,4H2,(H,11,12)
• InChIKey: ZCDLBDBIVJRQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chlorosulfonyl)-4H,6H,7H-thieno[3,2-c]pyran-4-yl]acetic acid
• IUPAC Traditional name: [2-(chlorosulfonyl)-4H,6H,7H-thieno[3,2-c]pyran-4-yl]acetic acid
• Synonyms: 2-[2-(chlorosulfonyl)-4H,6H,7H-thieno[3,2-c]pyran-4-yl]acetic acid

Database IDs

• MDL Number: MFCD17167276
• PubChem SID: 180667713
• PubChem CID: 50990552

CALCULATED PROPERTIES

• Acid pKa: 3.343951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45221353
• LogD (pH = 7.4): -1.7275596
• Log P: 1.6888546
• Molar Refractivity: 61.7433 cm^3
• Polarizability: 24.985569 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.96

Product Information

• Purity: 95%