3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid

C9H6F4O4S — CID 54939186

IUPAC3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CC(F)F)c1F
InChIInChI=1S/C9H6F4O4S/c10-4-1-2-5(8(13)7(4)9(14)15)18(16,17)3-6(11)12/h1-2,6H,3H2,(H,14,15)
InChIKeyPIJIPAQSBVLSIW-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.70
Rot. Bonds4

About 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid

3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid (PubChem CID 54939186) has the molecular formula C9H6F4O4S and a molecular weight of 286.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
PubChem CID54939186
Molecular FormulaC9H6F4O4S
Molecular Weight286.20 g/mol
Exact Mass285.99
IUPAC Name3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CC(F)F)c1F
InChIInChI=1S/C9H6F4O4S/c10-4-1-2-5(8(13)7(4)9(14)15)18(16,17)3-6(11)12/h1-2,6H,3H2,(H,14,15)
InChIKeyPIJIPAQSBVLSIW-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
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
2,6-difluoro-3-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185831
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid (CID 54939186) is 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)CC(F)F)c1F.
What is the InChIKey of 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid?
The InChIKey is PIJIPAQSBVLSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O4S/c10-4-1-2-5(8(13)7(4)9(14)15)18(16,17)3-6(11)12/h1-2,6H,3H2,(H,14,15).
What are the key properties of 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid?
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid has a molecular weight of 286.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 54939186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).