2-(hydroxymethyl)-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 152845
• Molecular Formular: C9H8O3S
• Molecular Mass: 196.22302
• Monoisotopic Mass: 196.01941512
• SMILES: c1ccc2c(c1)C=C(S2(=O)=O)CO
• Canonical SMILES: OCC1=Cc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H8O3S/c10-6-8-5-7-3-1-2-4-9(7)13(8,11)12/h1-5,10H,6H2
• InChIKey: GMPSGLSPNPTTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 2-(hydroxymethyl)-1λ^6-benzothiophene-1,1-dione
• Synonyms: Benzothiophene sulfone-2-methanol; 苯并硫烯砜-2-甲醇

Database IDs

• CAS Number: 134996-50-2
• MDL Number: MFCD02682979
• PubChem SID: 24879801; 162246988
• PubChem CID: 4661320

CALCULATED PROPERTIES

• Acid pKa: 14.100992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43011898
• LogD (pH = 7.4): 0.4301189
• Log P: 0.43011898
• Molar Refractivity: 50.5781 cm^3
• Polarizability: 19.728535 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8O3S

DETAILS

Sigma Aldrich - 559164

Packaging
1 g in glass bottle