5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

C15H10F3NO4S — CID 126719529

IUPAC5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(=O)O)c(C(F)(F)F)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)9-6-12(10(19)5-8(9)14(22)23)24-11-4-2-1-3-7(11)13(20)21/h1-6H,19H2,(H,20,21)(H,22,23)
InChIKeyKVZLFWFKEBNBDP-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.84
Rot. Bonds4

About 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (PubChem CID 126719529) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
PubChem CID126719529
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(=O)O)c(C(F)(F)F)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)9-6-12(10(19)5-8(9)14(22)23)24-11-4-2-1-3-7(11)13(20)21/h1-6H,19H2,(H,20,21)(H,22,23)
InChIKeyKVZLFWFKEBNBDP-UHFFFAOYSA-N
XLogP3.84
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
CID 14126435
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 129079503
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-amino-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 53416466
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (CID 126719529) is 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is Nc1cc(C(=O)O)c(C(F)(F)F)cc1Sc1ccccc1C(=O)O.
What is the InChIKey of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is KVZLFWFKEBNBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)9-6-12(10(19)5-8(9)14(22)23)24-11-4-2-1-3-7(11)13(20)21/h1-6H,19H2,(H,20,21)(H,22,23).
What are the key properties of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 357.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 126719529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).