[(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium

• ChemBase ID: 132402
• Molecular Formular: C10H10N2NaO4S2
• Molecular Mass: 309.31717
• Monoisotopic Mass: 308.99796809
• SMILES: c1ccc(cc1)N1C(=O)[C@@H](NC1=S)CS(=O)(=O)O.[Na]
• Canonical SMILES: S=C1N[C@H](C(=O)N1c1ccccc1)CS(=O)(=O)O.[Na]
• InChI: InChI=1S/C10H10N2O4S2.Na/c13-9-8(6-18(14,15)16)11-10(17)12(9)7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,11,17)(H,14,15,16);/t8-;/m0./s1
• InChIKey: UCRXFEITTVKGGV-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium
• IUPAC Traditional name: [(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium
• Synonyms: PTH-cysteic acid sodium salt

Database IDs

• CAS Number: 108321-85-3
• MDL Number: MFCD00070135
• PubChem SID: 24898254; 162226679
• PubChem CID: 16219831

CALCULATED PROPERTIES

• Acid pKa: -0.9663387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8228334
• LogD (pH = 7.4): -1.8228935
• Log P: 0.55353063
• Molar Refractivity: 68.1429 cm^3
• Polarizability: 27.434183 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C