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

C14H10F3NO2S — CID 826725

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)8-5-6-12(10(18)7-8)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20)
InChIKeyNIYWIBJHMDTRHB-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.14
Rot. Bonds3

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

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 826725) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID826725
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)8-5-6-12(10(18)7-8)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20)
InChIKeyNIYWIBJHMDTRHB-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-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 826725) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is NIYWIBJHMDTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)8-5-6-12(10(18)7-8)21-11-4-2-1-3-9(11)13(19)20/h1-7H,18H2,(H,19,20).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[2-amino-4-(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-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).