4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid

C9H9F2NO4S — CID 18350462

IUPAC4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid
SMILESCN(c1cc(F)c(F)cc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H9F2NO4S/c1-12(17(2,15)16)8-4-7(11)6(10)3-5(8)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyPMIDWLOUZPZQFE-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.06
Rot. Bonds3

About 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid

4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid (PubChem CID 18350462) has the molecular formula C9H9F2NO4S and a molecular weight of 265.24 g/mol. Its IUPAC name is 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid
PubChem CID18350462
Molecular FormulaC9H9F2NO4S
Molecular Weight265.24 g/mol
Exact Mass265.02
IUPAC Name4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid
SMILESCN(c1cc(F)c(F)cc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H9F2NO4S/c1-12(17(2,15)16)8-4-7(11)6(10)3-5(8)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyPMIDWLOUZPZQFE-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid (CID 18350462) is 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid is CN(c1cc(F)c(F)cc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid?
The InChIKey is PMIDWLOUZPZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4S/c1-12(17(2,15)16)8-4-7(11)6(10)3-5(8)9(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid?
4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[methyl(methylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 18350462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).