3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid

C19H14F3O6PS2 — CID 87293012

IUPAC3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H14F3O6PS2/c20-19(21,22)17-9-1-2-10-18(17)29(13-5-3-7-15(11-13)30(23,24)25)14-6-4-8-16(12-14)31(26,27)28/h1-12H,(H,23,24,25)(H,26,27,28)
InChIKeyUVEDFUDIRWWBMK-UHFFFAOYSA-N
MW490.42 g/mol
LogP2.96
Rot. Bonds5

About 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid

3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid (PubChem CID 87293012) has the molecular formula C19H14F3O6PS2 and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
PubChem CID87293012
Molecular FormulaC19H14F3O6PS2
Molecular Weight490.42 g/mol
Exact Mass489.99
IUPAC Name3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H14F3O6PS2/c20-19(21,22)17-9-1-2-10-18(17)29(13-5-3-7-15(11-13)30(23,24)25)14-6-4-8-16(12-14)31(26,27)28/h1-12H,(H,23,24,25)(H,26,27,28)
InChIKeyUVEDFUDIRWWBMK-UHFFFAOYSA-N
XLogP2.96
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid?
The IUPAC name of 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid (CID 87293012) is 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid?
The canonical SMILES for 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid?
The InChIKey is UVEDFUDIRWWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3O6PS2/c20-19(21,22)17-9-1-2-10-18(17)29(13-5-3-7-15(11-13)30(23,24)25)14-6-4-8-16(12-14)31(26,27)28/h1-12H,(H,23,24,25)(H,26,27,28).
What are the key properties of 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid?
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid has a molecular weight of 490.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 87293012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).