3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid

C9H8F3NO4S — CID 113303553

IUPAC3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCC(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c10-6-2-1-5(9(14)15)3-7(6)18(16,17)13-4-8(11)12/h1-3,8,13H,4H2,(H,14,15)
InChIKeyBEFJYRBBSZHEQD-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.07
Rot. Bonds5

About 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid

3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid (PubChem CID 113303553) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
PubChem CID113303553
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCC(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c10-6-2-1-5(9(14)15)3-7(6)18(16,17)13-4-8(11)12/h1-3,8,13H,4H2,(H,14,15)
InChIKeyBEFJYRBBSZHEQD-UHFFFAOYSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid (CID 113303553) is 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)NCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid?
The InChIKey is BEFJYRBBSZHEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-6-2-1-5(9(14)15)3-7(6)18(16,17)13-4-8(11)12/h1-3,8,13H,4H2,(H,14,15).
What are the key properties of 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid?
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid is sourced from PubChem (CID 113303553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).