3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid

C13H18FNO5S — CID 106348582

IUPAC3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO5S/c1-8(2)11(5-6-16)15-21(19,20)12-4-3-9(13(17)18)7-10(12)14/h3-4,7-8,11,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyWHHBEOHJSZLKQJ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.21
Rot. Bonds7

About 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid

3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid (PubChem CID 106348582) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
PubChem CID106348582
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO5S/c1-8(2)11(5-6-16)15-21(19,20)12-4-3-9(13(17)18)7-10(12)14/h3-4,7-8,11,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyWHHBEOHJSZLKQJ-UHFFFAOYSA-N
XLogP1.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 71911251
3-amino-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzamide
CID 106347953
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348020
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
2,4,6-trifluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 103836214
3-fluoro-4-[[(1S)-1-(furan-2-yl)ethyl]sulfamoyl]benzoic acid
CID 81390250
3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
CID 79177706
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
N-[3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]phenyl]acetamide
CID 79246647

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid (CID 106348582) is 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid is CC(C)C(CCO)NS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is WHHBEOHJSZLKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8(2)11(5-6-16)15-21(19,20)12-4-3-9(13(17)18)7-10(12)14/h3-4,7-8,11,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106348582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).