3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid

C12H11F2NO4S — CID 105115703

IUPAC3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
SMILESC#CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H11F2NO4S/c1-3-4-7(2)15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyAVOTZNRPBYBABH-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.35
Rot. Bonds5

About 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid

3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid (PubChem CID 105115703) has the molecular formula C12H11F2NO4S and a molecular weight of 303.29 g/mol. Its IUPAC name is 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
PubChem CID105115703
Molecular FormulaC12H11F2NO4S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
SMILESC#CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H11F2NO4S/c1-3-4-7(2)15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyAVOTZNRPBYBABH-UHFFFAOYSA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.35
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

3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid
CID 113477046
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid (CID 105115703) is 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid is C#CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid?
The InChIKey is AVOTZNRPBYBABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4S/c1-3-4-7(2)15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h1,5-7,15H,4H2,2H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid?
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid has a molecular weight of 303.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 105115703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).