2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

C16H11F4NO3S — CID 155166300

IUPAC2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F4NO3S/c17-11-2-1-3-12(13(11)14(22)23)21-15(24)25-8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23)
InChIKeyFVNAOYWKZKQIHL-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.01
Rot. Bonds4

About 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (PubChem CID 155166300) has the molecular formula C16H11F4NO3S and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
PubChem CID155166300
Molecular FormulaC16H11F4NO3S
Molecular Weight373.33 g/mol
Exact Mass373.04
IUPAC Name2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F4NO3S/c17-11-2-1-3-12(13(11)14(22)23)21-15(24)25-8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23)
InChIKeyFVNAOYWKZKQIHL-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

4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155187973
3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155188069
2-benzamido-6-fluorobenzoic acid
CID 13389963
2-fluoro-6-[(4-fluorobenzoyl)amino]benzoic acid
CID 13390039
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
CID 61158491
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
2-fluoro-6-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43442842
2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
2-fluoro-6-[2-(4-fluorophenyl)ethylamino]benzoic acid
CID 79521946
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (CID 155166300) is 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is O=C(Nc1cccc(F)c1C(=O)O)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The InChIKey is FVNAOYWKZKQIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO3S/c17-11-2-1-3-12(13(11)14(22)23)21-15(24)25-8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23).
What are the key properties of 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
2-fluoro-6-[[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 2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is sourced from PubChem (CID 155166300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).