2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetic acid

• ChemBase ID: 232060
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: c12cc(SCC(=O)O)ccc1OCCO2
• Canonical SMILES: OC(=O)CSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O4S/c11-10(12)6-15-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
• InChIKey: OKQUASIPWNWBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetic acid
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03988205
• PubChem SID: 164287970
• PubChem CID: 3862083

CALCULATED PROPERTIES

• Acid pKa: 3.4607742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74810755
• LogD (pH = 7.4): -2.1054885
• Log P: 1.2812449
• Molar Refractivity: 56.0065 cm^3
• Polarizability: 21.935453 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%