3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid

C11H13F2NO5S — CID 106840426

IUPAC3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)NCCCCO)c1
InChIInChI=1S/C11H13F2NO5S/c12-8-5-7(11(16)17)6-9(10(8)13)20(18,19)14-3-1-2-4-15/h5-6,14-15H,1-4H2,(H,16,17)
InChIKeyQIIINEQWFVFUQZ-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.71
Rot. Bonds7

About 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid

3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid (PubChem CID 106840426) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
PubChem CID106840426
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Name3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)NCCCCO)c1
InChIInChI=1S/C11H13F2NO5S/c12-8-5-7(11(16)17)6-9(10(8)13)20(18,19)14-3-1-2-4-15/h5-6,14-15H,1-4H2,(H,16,17)
InChIKeyQIIINEQWFVFUQZ-UHFFFAOYSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
2,3,4-trifluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107319503

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid (CID 106840426) is 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)NCCCCO)c1.
What is the InChIKey of 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid?
The InChIKey is QIIINEQWFVFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c12-8-5-7(11(16)17)6-9(10(8)13)20(18,19)14-3-1-2-4-15/h5-6,14-15H,1-4H2,(H,16,17).
What are the key properties of 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid?
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid has a molecular weight of 309.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid is sourced from PubChem (CID 106840426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).