2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium

C26H19F3O3S — CID 87119775

IUPAC2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
SMILESO=C(O)c1ccc(C(F)(F)F)cc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H5F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-15H;1-3,12H,(H,13,14)/q+1;/p-1
InChIKeyQILYGKFNKLHGHK-UHFFFAOYSA-M
MW468.50 g/mol
LogP6.26
Rot. Bonds4

About 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium

2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium (PubChem CID 87119775) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium.

Molecular Properties

Compound Name2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
PubChem CID87119775
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
SMILESO=C(O)c1ccc(C(F)(F)F)cc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H5F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-15H;1-3,12H,(H,13,14)/q+1;/p-1
InChIKeyQILYGKFNKLHGHK-UHFFFAOYSA-M
XLogP6.26
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium?
The IUPAC name of 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium (CID 87119775) is 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium.
What is the SMILES notation for 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium?
The canonical SMILES for 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium is O=C(O)c1ccc(C(F)(F)F)cc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium?
The InChIKey is QILYGKFNKLHGHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H5F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-15H;1-3,12H,(H,13,14)/q+1;/p-1.
What are the key properties of 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium?
2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium has a molecular weight of 468.50 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium is sourced from PubChem (CID 87119775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).