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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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).