3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid

C12H16FNO5S — CID 106120547

IUPAC3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
SMILESCC(O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO5S/c1-8(15)3-2-6-14-20(18,19)11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyVSPQTBDLRCNETF-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.96
Rot. Bonds7

About 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid

3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid (PubChem CID 106120547) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
PubChem CID106120547
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
SMILESCC(O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO5S/c1-8(15)3-2-6-14-20(18,19)11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyVSPQTBDLRCNETF-UHFFFAOYSA-N
XLogP0.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.96
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

4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
4-amino-2-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929989
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid (CID 106120547) is 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid is CC(O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid?
The InChIKey is VSPQTBDLRCNETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8(15)3-2-6-14-20(18,19)11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid?
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid is sourced from PubChem (CID 106120547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).