4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid

C11H12FNO4S — CID 114615373

IUPAC4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
SMILESC=C(C)CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H12FNO4S/c1-7(2)6-13-18(16,17)10-5-8(11(14)15)3-4-9(10)12/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyWYBREMRSXFERFG-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.38
Rot. Bonds5

About 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid

4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid (PubChem CID 114615373) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
PubChem CID114615373
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Name4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
SMILESC=C(C)CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H12FNO4S/c1-7(2)6-13-18(16,17)10-5-8(11(14)15)3-4-9(10)12/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyWYBREMRSXFERFG-UHFFFAOYSA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
4-chloro-2-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616583
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
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4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
4-chloro-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 114616396
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid (CID 114615373) is 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid is C=C(C)CNS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The InChIKey is WYBREMRSXFERFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-7(2)6-13-18(16,17)10-5-8(11(14)15)3-4-9(10)12/h3-5,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid?
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 114615373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).