2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H10F3NO2S — CID 50852409

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccccc2C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-7-8(18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20)
InChIKeyOVAYQDFYDKLVJU-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.14
Rot. Bonds3

About 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 50852409) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID50852409
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccccc2C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-7-8(18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20)
InChIKeyOVAYQDFYDKLVJU-UHFFFAOYSA-N
XLogP4.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 50852409) is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid is Nc1ccc(Sc2ccccc2C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is OVAYQDFYDKLVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)10-7-8(18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20).
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 313.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 50852409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).