2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid

C13H18FNO5S — CID 107316643

IUPAC2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCCCO)cc(C(=O)O)c1F
InChIInChI=1S/C13H18FNO5S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)15-5-3-2-4-6-16/h7-8,15-16H,2-6H2,1H3,(H,17,18)
InChIKeyXLWYHBUCMHPWGU-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.27
Rot. Bonds8

About 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid

2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid (PubChem CID 107316643) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
PubChem CID107316643
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCCCO)cc(C(=O)O)c1F
InChIInChI=1S/C13H18FNO5S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)15-5-3-2-4-6-16/h7-8,15-16H,2-6H2,1H3,(H,17,18)
InChIKeyXLWYHBUCMHPWGU-UHFFFAOYSA-N
XLogP1.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.27
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

5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid (CID 107316643) is 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NCCCCCO)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid?
The InChIKey is XLWYHBUCMHPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-9-7-10(8-11(12(9)14)13(17)18)21(19,20)15-5-3-2-4-6-16/h7-8,15-16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid?
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid is sourced from PubChem (CID 107316643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).