2-[2-(difluoromethylsulfonyl)anilino]benzoic acid

C14H11F2NO4S — CID 3040104

IUPAC2-[2-(difluoromethylsulfonyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H11F2NO4S/c15-14(16)22(20,21)12-8-4-3-7-11(12)17-10-6-2-1-5-9(10)13(18)19/h1-8,14,17H,(H,18,19)
InChIKeyWRSVUBULLHCPRD-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid

2-[2-(difluoromethylsulfonyl)anilino]benzoic acid (PubChem CID 3040104) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)anilino]benzoic acid
PubChem CID3040104
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name2-[2-(difluoromethylsulfonyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H11F2NO4S/c15-14(16)22(20,21)12-8-4-3-7-11(12)17-10-6-2-1-5-9(10)13(18)19/h1-8,14,17H,(H,18,19)
InChIKeyWRSVUBULLHCPRD-UHFFFAOYSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid (CID 3040104) is 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid?
The InChIKey is WRSVUBULLHCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c15-14(16)22(20,21)12-8-4-3-7-11(12)17-10-6-2-1-5-9(10)13(18)19/h1-8,14,17H,(H,18,19).
What are the key properties of 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid?
2-[2-(difluoromethylsulfonyl)anilino]benzoic acid has a molecular weight of 327.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)anilino]benzoic acid is sourced from PubChem (CID 3040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).