2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid

C11H12F2O5S — CID 113382849

IUPAC2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
SMILESCOC(C)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H12F2O5S/c1-6(18-2)5-19(16,17)8-4-3-7(12)9(10(8)13)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyGDKMKTGGHMCBLY-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.47
Rot. Bonds5

About 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid

2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid (PubChem CID 113382849) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
PubChem CID113382849
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Name2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
SMILESCOC(C)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H12F2O5S/c1-6(18-2)5-19(16,17)8-4-3-7(12)9(10(8)13)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyGDKMKTGGHMCBLY-UHFFFAOYSA-N
XLogP1.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
2,6-difluoro-3-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185831
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651
2,6-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019781

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid (CID 113382849) is 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid is COC(C)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid?
The InChIKey is GDKMKTGGHMCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-6(18-2)5-19(16,17)8-4-3-7(12)9(10(8)13)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid?
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 113382849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).