3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid

C10H11F2NO4S — CID 57138773

IUPAC3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
SMILESCN(Cc1c(C(=O)O)ccc(F)c1F)S(C)(=O)=O
InChIInChI=1S/C10H11F2NO4S/c1-13(18(2,16)17)5-7-6(10(14)15)3-4-8(11)9(7)12/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyFVCMMENNRROTAS-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.05
Rot. Bonds4

About 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid

3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid (PubChem CID 57138773) has the molecular formula C10H11F2NO4S and a molecular weight of 279.26 g/mol. Its IUPAC name is 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
PubChem CID57138773
Molecular FormulaC10H11F2NO4S
Molecular Weight279.26 g/mol
Exact Mass279.04
IUPAC Name3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
SMILESCN(Cc1c(C(=O)O)ccc(F)c1F)S(C)(=O)=O
InChIInChI=1S/C10H11F2NO4S/c1-13(18(2,16)17)5-7-6(10(14)15)3-4-8(11)9(7)12/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyFVCMMENNRROTAS-UHFFFAOYSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid?
The IUPAC name of 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid (CID 57138773) is 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid is CN(Cc1c(C(=O)O)ccc(F)c1F)S(C)(=O)=O.
What is the InChIKey of 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid?
The InChIKey is FVCMMENNRROTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S/c1-13(18(2,16)17)5-7-6(10(14)15)3-4-8(11)9(7)12/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid?
3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 57138773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).