3-(butylsulfamoyl)-2,6-difluorobenzoic acid

C11H13F2NO4S — CID 4303812

IUPAC3-(butylsulfamoyl)-2,6-difluorobenzoic acid
SMILESCCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H13F2NO4S/c1-2-3-6-14-19(17,18)8-5-4-7(12)9(10(8)13)11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyKAIQFNHTXNRGDJ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.74
Rot. Bonds6

About 3-(butylsulfamoyl)-2,6-difluorobenzoic acid

3-(butylsulfamoyl)-2,6-difluorobenzoic acid (PubChem CID 4303812) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(butylsulfamoyl)-2,6-difluorobenzoic acid
PubChem CID4303812
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name3-(butylsulfamoyl)-2,6-difluorobenzoic acid
SMILESCCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H13F2NO4S/c1-2-3-6-14-19(17,18)8-5-4-7(12)9(10(8)13)11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyKAIQFNHTXNRGDJ-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(butylsulfamoyl)-2,6-difluorobenzoic acid (CID 4303812) is 3-(butylsulfamoyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(butylsulfamoyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(butylsulfamoyl)-2,6-difluorobenzoic acid is CCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-(butylsulfamoyl)-2,6-difluorobenzoic acid?
The InChIKey is KAIQFNHTXNRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-2-3-6-14-19(17,18)8-5-4-7(12)9(10(8)13)11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-(butylsulfamoyl)-2,6-difluorobenzoic acid?
3-(butylsulfamoyl)-2,6-difluorobenzoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfamoyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 4303812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).