4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

C14H10F3NO2S — CID 91879975

IUPAC4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)12-7-10(5-6-11(12)13(19)20)21-9-3-1-8(18)2-4-9/h1-7H,18H2,(H,19,20)
InChIKeyIMFRFMRAGIZRNG-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (PubChem CID 91879975) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
PubChem CID91879975
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)12-7-10(5-6-11(12)13(19)20)21-9-3-1-8(18)2-4-9/h1-7H,18H2,(H,19,20)
InChIKeyIMFRFMRAGIZRNG-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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Related Compounds

4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 166945581

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (CID 91879975) is 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is Nc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is IMFRFMRAGIZRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)12-7-10(5-6-11(12)13(19)20)21-9-3-1-8(18)2-4-9/h1-7H,18H2,(H,19,20).
What are the key properties of 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic 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 4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91879975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).