3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 82874
• Molecular Formular: C10H11NO5S2
• Molecular Mass: 289.32804
• Monoisotopic Mass: 289.00786446
• SMILES: S1(=O)(=O)c2cc(ccc2C(C1)SCCO)[N+](=O)[O-]
• Canonical SMILES: OCCSC1CS(=O)(=O)c2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5S2/c12-3-4-17-9-6-18(15,16)10-5-7(11(13)14)1-2-8(9)10/h1-2,5,9,12H,3-4,6H2
• InChIKey: FLAITYNRCKZPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 3-[(2-hydroxyethyl)thio]-6-nitro-2,3-dihydro-1H-1lambda~6~-benzo[b]thiophene-1,1-dione

Database IDs

• CAS Number: 175203-70-0
• MDL Number: MFCD00203984
• PubChem SID: 162069993
• PubChem CID: 2779237

CALCULATED PROPERTIES

• Acid pKa: 15.5338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5334796
• LogD (pH = 7.4): 0.5334796
• Log P: 0.5334796
• Molar Refractivity: 68.7081 cm^3
• Polarizability: 26.787716 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%