2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

C13H15ClFNO4S — CID 104654996

IUPAC2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClFNO4S/c1-3-4-5-6-16(2)21(19,20)9-7-10(13(17)18)12(14)11(15)8-9/h3,7-8H,1,4-6H2,2H3,(H,17,18)
InChIKeyOAWUPUANRPQFFB-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.76
Rot. Bonds7

About 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid

2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (PubChem CID 104654996) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
PubChem CID104654996
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
SMILESC=CCCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClFNO4S/c1-3-4-5-6-16(2)21(19,20)9-7-10(13(17)18)12(14)11(15)8-9/h3,7-8H,1,4-6H2,2H3,(H,17,18)
InChIKeyOAWUPUANRPQFFB-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid (CID 104654996) is 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is C=CCCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
The InChIKey is OAWUPUANRPQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-3-4-5-6-16(2)21(19,20)9-7-10(13(17)18)12(14)11(15)8-9/h3,7-8H,1,4-6H2,2H3,(H,17,18).
What are the key properties of 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid?
2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid has a molecular weight of 335.78 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).