3,5,7-trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.0^{2,6}]heptane

• ChemBase ID: 110870
• Molecular Formular: P4S3
• Molecular Mass: 220.090044
• Monoisotopic Mass: 219.81125952
• SMILES: s1p2sp3p1p3s2
• Canonical SMILES: s1p2sp3p1p3s2
• InChI: InChI=1S/P4S3/c5-1-2-3(1)7-4(5)6-2
• InChIKey: RWQFRHVDPXXRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.0^{2,6}]heptane
• IUPAC Traditional name: phosphorus sesquisulfide
• Synonyms: PHOSPHORUS SESQUISULFIDE

Database IDs

• CAS Number: 1314-85-8
• EC Number: 215-245-0
• PubChem SID: 162103035
• PubChem CID: 14818

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0743
• LogD (pH = 7.4): 3.0743
• Log P: 3.0743
• Molar Refractivity: 39.7034 cm^3
• Polarizability: 17.137169 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172.5°C
• Boiling Point: 407°C

Safety Information

• RTECS: TH4330000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• Risk Statements: R:11-22-50
• Safety Statements: S:7-16-61-24/25