2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid

C12H12FNO4S — CID 114284588

IUPAC2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12FNO4S/c1-4-12(2,3)14-19(17,18)8-5-6-9(11(15)16)10(13)7-8/h1,5-7,14H,2-3H3,(H,15,16)
InChIKeyOJSHHNCKTXIWHY-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.21
Rot. Bonds4

About 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid

2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid (PubChem CID 114284588) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
PubChem CID114284588
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12FNO4S/c1-4-12(2,3)14-19(17,18)8-5-6-9(11(15)16)10(13)7-8/h1,5-7,14H,2-3H3,(H,15,16)
InChIKeyOJSHHNCKTXIWHY-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 25044697
4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068833
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 86645350
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 79795774
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 39655364

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid (CID 114284588) is 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid is C#CC(C)(C)NS(=O)(=O)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid?
The InChIKey is OJSHHNCKTXIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-4-12(2,3)14-19(17,18)8-5-6-9(11(15)16)10(13)7-8/h1,5-7,14H,2-3H3,(H,15,16).
What are the key properties of 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid?
2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 114284588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).