2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)

C77H61F6O9S3+3 — CID 158221281

IUPAC2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)
SMILESO=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C(O)c1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.2C8H5F3O3.C7H6O3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-6-4-2-1-3-5(6)7(9)10/h3*1-15H;2*1-3,12H,(H,13,14);1-4,8H,(H,9,10)/q3*+1;;;
InChIKeyGDGULVUVOMVKJQ-UHFFFAOYSA-N
MW1340.52 g/mol
LogP19.65
Rot. Bonds12

About 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)

2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium) (PubChem CID 158221281) has the molecular formula C77H61F6O9S3+3 and a molecular weight of 1340.52 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium).

Molecular Properties

Compound Name2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)
PubChem CID158221281
Molecular FormulaC77H61F6O9S3+3
Molecular Weight1340.52 g/mol
Exact Mass1339.34
IUPAC Name2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)
SMILESO=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C(O)c1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.2C8H5F3O3.C7H6O3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-6-4-2-1-3-5(6)7(9)10/h3*1-15H;2*1-3,12H,(H,13,14);1-4,8H,(H,9,10)/q3*+1;;;
InChIKeyGDGULVUVOMVKJQ-UHFFFAOYSA-N
XLogP19.65
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.52
LogP ≤ 519.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Triphenyl-lambda4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
CID 66709897
2-Carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
CID 87119775
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290752
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
Bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 140564363
[(4-Methylsulfonylphenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
CID 153324877
2-Hydroxybenzoic acid;(4-iodophenyl)-diphenylsulfanium;4-oxoadamantane-1-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
CID 157546842
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157640319
Sodium;carbanide;bis(2-carboxyphenolate);methane;bis(phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium);trifluoromethanesulfonate
CID 157644643
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;octanoate;2-phenylacetate;tetrakis(triphenylsulfanium)
CID 157728601

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)?
The IUPAC name of 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium) (CID 158221281) is 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium).
What is the SMILES notation for 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)?
The canonical SMILES for 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium) is O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C(O)c1ccccc1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)?
The InChIKey is GDGULVUVOMVKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.2C8H5F3O3.C7H6O3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-6-4-2-1-3-5(6)7(9)10/h3*1-15H;2*1-3,12H,(H,13,14);1-4,8H,(H,9,10)/q3*+1;;;.
What are the key properties of 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)?
2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium) has a molecular weight of 1340.52 g/mol, XLogP of 19.65, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium) is sourced from PubChem (CID 158221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).