4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid

C13H9F2NO3S — CID 168792403

IUPAC4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid
SMILES[H]N=S(=O)(c1ccc(C(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO3S/c14-11-6-5-10(7-12(11)15)20(16,19)9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
InChIKeyWHXAVKHBINVQBQ-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.13
Rot. Bonds3

About 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid

4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid (PubChem CID 168792403) has the molecular formula C13H9F2NO3S and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid
PubChem CID168792403
Molecular FormulaC13H9F2NO3S
Molecular Weight297.28 g/mol
Exact Mass297.03
IUPAC Name4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid
SMILES[H]N=S(=O)(c1ccc(C(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO3S/c14-11-6-5-10(7-12(11)15)20(16,19)9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
InChIKeyWHXAVKHBINVQBQ-UHFFFAOYSA-N
XLogP3.13
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
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lithium 4-carboxybenzenesulfonate
CID 175581947
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
oxophosphane;terephthalic acid
CID 175391404
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid (CID 168792403) is 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid is [H]N=S(=O)(c1ccc(C(=O)O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid?
The InChIKey is WHXAVKHBINVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3S/c14-11-6-5-10(7-12(11)15)20(16,19)9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18).
What are the key properties of 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid?
4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid has a molecular weight of 297.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfonimidoyl]benzoic acid is sourced from PubChem (CID 168792403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).