3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid

C13H17F2NO4S — CID 105116158

IUPAC3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
SMILESCCN(CC)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-16(4-2)5-6-21(19,20)11-8-9(13(17)18)7-10(14)12(11)15/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyYYLPYCVETJGMMX-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.78
Rot. Bonds7

About 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid

3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid (PubChem CID 105116158) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
PubChem CID105116158
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
SMILESCCN(CC)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-16(4-2)5-6-21(19,20)11-8-9(13(17)18)7-10(14)12(11)15/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyYYLPYCVETJGMMX-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116103
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid?
The IUPAC name of 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid (CID 105116158) is 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid is CCN(CC)CCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid?
The InChIKey is YYLPYCVETJGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-16(4-2)5-6-21(19,20)11-8-9(13(17)18)7-10(14)12(11)15/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid?
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 105116158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).