(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate

C25H16F4O3S — CID 155734112

IUPAC(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H16F4O3S/c26-20-19(24(30)23(29)22(28)21(20)27)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,30H
InChIKeyAFSVTWLTQGQXBR-UHFFFAOYSA-N
MW472.46 g/mol
LogP7.00
Rot. Bonds5

About (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate

(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate (PubChem CID 155734112) has the molecular formula C25H16F4O3S and a molecular weight of 472.46 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate
PubChem CID155734112
Molecular FormulaC25H16F4O3S
Molecular Weight472.46 g/mol
Exact Mass472.08
IUPAC Name(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H16F4O3S/c26-20-19(24(30)23(29)22(28)21(20)27)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,30H
InChIKeyAFSVTWLTQGQXBR-UHFFFAOYSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Triphenylsulfonium salicylate
CID 54691708
(Triphenyl-lambda4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
CID 66709897
2-Carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
CID 87119775
[(2,3,4,5,6-Pentafluorophenyl)-(triphenyl-lambda4-sulfanyl)oxymethylidene]oxidanium
CID 91136846
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289884
[Tris(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290181
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290752
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
[(4-Methylsulfonylphenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
CID 153324877
Sodium;carbanide;bis(2-carboxyphenolate);methane;bis(phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium);trifluoromethanesulfonate
CID 157644643

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate (CID 155734112) is (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(O)c(F)c(F)c(F)c1F.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate?
The InChIKey is AFSVTWLTQGQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4O3S/c26-20-19(24(30)23(29)22(28)21(20)27)25(31)32-33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,30H.
What are the key properties of (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate?
(triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate has a molecular weight of 472.46 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate is sourced from PubChem (CID 155734112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).