3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid

C10H9F2NO5S — CID 43323690

IUPAC3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H9F2NO5S/c1-4(9(13)14)19(17,18)6-3-2-5(11)7(8(6)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16)
InChIKeyJWCRGAPMPLEYQD-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.31
Rot. Bonds4

About 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid

3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid (PubChem CID 43323690) has the molecular formula C10H9F2NO5S and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
PubChem CID43323690
Molecular FormulaC10H9F2NO5S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C10H9F2NO5S/c1-4(9(13)14)19(17,18)6-3-2-5(11)7(8(6)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16)
InChIKeyJWCRGAPMPLEYQD-UHFFFAOYSA-N
XLogP0.31
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid?
The IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid (CID 43323690) is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid is CC(C(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid?
The InChIKey is JWCRGAPMPLEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5S/c1-4(9(13)14)19(17,18)6-3-2-5(11)7(8(6)12)10(15)16/h2-4H,1H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid?
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid has a molecular weight of 293.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid is sourced from PubChem (CID 43323690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).