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

C11H12F2O5S — CID 113399020

IUPAC2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
SMILESCC(O)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H12F2O5S/c1-6(14)4-5-19(17,18)8-3-2-7(12)9(10(8)13)11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyUAZMDYODLJLMLO-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.21
Rot. Bonds5

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

2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid (PubChem CID 113399020) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
PubChem CID113399020
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Name2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
SMILESCC(O)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H12F2O5S/c1-6(14)4-5-19(17,18)8-3-2-7(12)9(10(8)13)11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyUAZMDYODLJLMLO-UHFFFAOYSA-N
XLogP1.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
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-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
2,6-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019781
2,6-difluoro-3-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185831
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid (CID 113399020) is 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid is CC(O)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid?
The InChIKey is UAZMDYODLJLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-6(14)4-5-19(17,18)8-3-2-7(12)9(10(8)13)11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid?
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid is sourced from PubChem (CID 113399020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).