2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid

C15H10F3NO3S — CID 45340909

IUPAC2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)23-10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)14(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeySECKWVXVFOVUIC-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.25
Rot. Bonds4

About 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid

2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid (PubChem CID 45340909) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
PubChem CID45340909
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)23-10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)14(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeySECKWVXVFOVUIC-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid (CID 45340909) is 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The InChIKey is SECKWVXVFOVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-15(17,18)23-10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)14(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid has a molecular weight of 341.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 45340909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).