3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid

C18H13F2O4PS — CID 75493014

IUPAC3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid
SMILESO=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C18H13F2O4PS/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24/h1-12H,(H,22,23,24)
InChIKeyIRAUTESVZZIKKM-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.85
Rot. Bonds4

About 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid

3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid (PubChem CID 75493014) has the molecular formula C18H13F2O4PS and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid
PubChem CID75493014
Molecular FormulaC18H13F2O4PS
Molecular Weight394.34 g/mol
Exact Mass394.02
IUPAC Name3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid
SMILESO=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C18H13F2O4PS/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24/h1-12H,(H,22,23,24)
InChIKeyIRAUTESVZZIKKM-UHFFFAOYSA-N
XLogP2.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid?
The IUPAC name of 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid (CID 75493014) is 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid.
What is the SMILES notation for 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid?
The canonical SMILES for 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid is O=P(c1ccc(F)cc1)(c1ccc(F)cc1)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid?
The InChIKey is IRAUTESVZZIKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2O4PS/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24/h1-12H,(H,22,23,24).
What are the key properties of 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid?
3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid has a molecular weight of 394.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid is sourced from PubChem (CID 75493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).