4-methylbenzene-1-sulfinic acid hydrate

• ChemBase ID: 294586
• Molecular Formular: C7H10O3S
• Molecular Mass: 174.2175
• Monoisotopic Mass: 174.03506518
• SMILES: O=S(c1ccc(C)cc1)O.O
• Canonical SMILES: Cc1ccc(cc1)S(=O)O.O
• InChI: InChI=1S/C7H8O2S.H2O/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);1H2
• InChIKey: LCCBBKVHTKWUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfinic acid hydrate
• IUPAC Traditional name: P-toluenesulfinic acid hydrate
• Synonyms: 4-Methylbenzenesulfinic acid hydrate

Database IDs

• PubChem SID: 180680117
• PubChem CID: 69234710

CALCULATED PROPERTIES

• Acid pKa: 1.5468892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9152954
• LogD (pH = 7.4): -0.9264628
• Log P: 1.4497917
• Molar Refractivity: 42.2453 cm^3
• Polarizability: 16.126015 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%