{[hydroxy(sulfanidyl)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 2161
• Molecular Formular: H3O6P2S-
• Molecular Mass: 193.032742
• Monoisotopic Mass: 192.91255708
• SMILES: OP(=O)(O)O[P@](=O)(O)[S-]
• Canonical SMILES: [S-][P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
• InChIKey: HWTUHTNZLQJJEV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(sulfanidyl)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: H3O6P2S
• Synonyms: Thiopyrophosphate

Database IDs

• CAS Number: 68488-87-9
• PubChem SID: 160965615; 46505749
• PubChem CID: 5289158

CALCULATED PROPERTIES

• Acid pKa: 0.8891724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4529324
• LogD (pH = 7.4): -4.9417567
• Log P: -0.6963213
• Molar Refractivity: 32.394 cm^3
• Polarizability: 13.467893 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB02423

Drug information: experimental