2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid

C13H10F5NO2S — CID 122192743

IUPAC2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
InChIKeyCUMCDOPLRDLUMP-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.79
Rot. Bonds4

About 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid

2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid (PubChem CID 122192743) has the molecular formula C13H10F5NO2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid
PubChem CID122192743
Molecular FormulaC13H10F5NO2S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
InChIKeyCUMCDOPLRDLUMP-UHFFFAOYSA-N
XLogP5.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid?
The IUPAC name of 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid (CID 122192743) is 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid.
What is the SMILES notation for 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid?
The canonical SMILES for 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid?
The InChIKey is CUMCDOPLRDLUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21).
What are the key properties of 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid?
2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid has a molecular weight of 339.29 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentafluoro-λ6-sulfanyl)anilino]benzoic acid is sourced from PubChem (CID 122192743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).