4-(thietan-3-yloxy)benzoic acid

• ChemBase ID: 14268
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: c1(OC2CSC2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CSC1
• InChI: InChI=1S/C10H10O3S/c11-10(12)7-1-3-8(4-2-7)13-9-5-14-6-9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: NAPVXVIZWXEVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thietan-3-yloxy)benzoic acid
• IUPAC Traditional name: 4-(thietan-3-yloxy)benzoic acid
• Synonyms: 4-(Thietan-3-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD02226187
• PubChem SID: 160977575
• PubChem CID: 753023

CALCULATED PROPERTIES

• Acid pKa: 4.3559537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7217188
• LogD (pH = 7.4): -1.0274769
• Log P: 1.8940833
• Molar Refractivity: 54.8077 cm^3
• Polarizability: 21.209328 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false