2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid

C14H20FNO4S — CID 81426532

IUPAC2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C14H20FNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-9(3)13(15)12(8-11)14(17)18/h7-8,10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyGOUQFIMNXHHVBT-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.69
Rot. Bonds7

About 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid

2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid (PubChem CID 81426532) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
PubChem CID81426532
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C14H20FNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-9(3)13(15)12(8-11)14(17)18/h7-8,10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyGOUQFIMNXHHVBT-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
CID 81434533
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid (CID 81426532) is 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid is CCCC(CC)NS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid?
The InChIKey is GOUQFIMNXHHVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-9(3)13(15)12(8-11)14(17)18/h7-8,10,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid?
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid is sourced from PubChem (CID 81426532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).