1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene

C21H18F3O3PS2 — CID 134143720

IUPAC1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene
SMILESO=S(=O)([O-])SCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F3O3PS2/c22-16-2-8-19(9-3-16)28(14-1-15-29-30(25,26)27,20-10-4-17(23)5-11-20)21-12-6-18(24)7-13-21/h2-13H,1,14-15H2
InChIKeyNXHYDDHUECYIMD-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.98
Rot. Bonds8

About 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene

1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene (PubChem CID 134143720) has the molecular formula C21H18F3O3PS2 and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene
PubChem CID134143720
Molecular FormulaC21H18F3O3PS2
Molecular Weight470.47 g/mol
Exact Mass470.04
IUPAC Name1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene
SMILESO=S(=O)([O-])SCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F3O3PS2/c22-16-2-8-19(9-3-16)28(14-1-15-29-30(25,26)27,20-10-4-17(23)5-11-20)21-12-6-18(24)7-13-21/h2-13H,1,14-15H2
InChIKeyNXHYDDHUECYIMD-UHFFFAOYSA-N
XLogP3.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene?
The IUPAC name of 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene (CID 134143720) is 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene.
What is the SMILES notation for 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene?
The canonical SMILES for 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene is O=S(=O)([O-])SCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene?
The InChIKey is NXHYDDHUECYIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O3PS2/c22-16-2-8-19(9-3-16)28(14-1-15-29-30(25,26)27,20-10-4-17(23)5-11-20)21-12-6-18(24)7-13-21/h2-13H,1,14-15H2.
What are the key properties of 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene?
1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene has a molecular weight of 470.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)-(3-sulfonatosulfanylpropyl)phosphaniumyl]-4-fluorobenzene is sourced from PubChem (CID 134143720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).