2-[3-(difluoromethylsulfanyl)anilino]benzoic acid

C14H11F2NO2S — CID 3040103

IUPAC2-[3-(difluoromethylsulfanyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(SC(F)F)c1
InChIInChI=1S/C14H11F2NO2S/c15-14(16)20-10-5-3-4-9(8-10)17-12-7-2-1-6-11(12)13(18)19/h1-8,14,17H,(H,18,19)
InChIKeyVYDSOCDZDCGYJO-UHFFFAOYSA-N
MW295.31 g/mol
LogP4.44
Rot. Bonds5

About 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid

2-[3-(difluoromethylsulfanyl)anilino]benzoic acid (PubChem CID 3040103) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethylsulfanyl)anilino]benzoic acid
PubChem CID3040103
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Name2-[3-(difluoromethylsulfanyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(SC(F)F)c1
InChIInChI=1S/C14H11F2NO2S/c15-14(16)20-10-5-3-4-9(8-10)17-12-7-2-1-6-11(12)13(18)19/h1-8,14,17H,(H,18,19)
InChIKeyVYDSOCDZDCGYJO-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid?
The IUPAC name of 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid (CID 3040103) is 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid.
What is the SMILES notation for 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid?
The canonical SMILES for 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1cccc(SC(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid?
The InChIKey is VYDSOCDZDCGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c15-14(16)20-10-5-3-4-9(8-10)17-12-7-2-1-6-11(12)13(18)19/h1-8,14,17H,(H,18,19).
What are the key properties of 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid?
2-[3-(difluoromethylsulfanyl)anilino]benzoic acid has a molecular weight of 295.31 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethylsulfanyl)anilino]benzoic acid is sourced from PubChem (CID 3040103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).