4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

C16H11F4NO3S — CID 155187973

IUPAC4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESO=C(Nc1cc(F)ccc1C(=O)O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F4NO3S/c17-11-5-6-12(14(22)23)13(7-11)21-15(24)25-8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23)
InChIKeyNQSSBCAXYJHFCI-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.01
Rot. Bonds4

About 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (PubChem CID 155187973) has the molecular formula C16H11F4NO3S and a molecular weight of 373.33 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
PubChem CID155187973
Molecular FormulaC16H11F4NO3S
Molecular Weight373.33 g/mol
Exact Mass373.04
IUPAC Name4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESO=C(Nc1cc(F)ccc1C(=O)O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F4NO3S/c17-11-5-6-12(14(22)23)13(7-11)21-15(24)25-8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23)
InChIKeyNQSSBCAXYJHFCI-UHFFFAOYSA-N
XLogP5.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155166300
3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155188069
2-(benzylsulfanylcarbonylamino)benzoic acid
CID 155166294
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid
CID 43358560

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (CID 155187973) is 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is O=C(Nc1cc(F)ccc1C(=O)O)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The InChIKey is NQSSBCAXYJHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO3S/c17-11-5-6-12(14(22)23)13(7-11)21-15(24)25-8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23).
What are the key properties of 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid has a molecular weight of 373.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is sourced from PubChem (CID 155187973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).