2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid

C14H19FO4S — CID 81435096

IUPAC2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
SMILESCCCC(C)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C14H19FO4S/c1-4-5-9(2)8-20(18,19)11-6-10(3)13(15)12(7-11)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyOOVWRZHJHKPAJF-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.04
Rot. Bonds6

About 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid

2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid (PubChem CID 81435096) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
PubChem CID81435096
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Name2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
SMILESCCCC(C)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C14H19FO4S/c1-4-5-9(2)8-20(18,19)11-6-10(3)13(15)12(7-11)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyOOVWRZHJHKPAJF-UHFFFAOYSA-N
XLogP3.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
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5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-3-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 81478345
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid (CID 81435096) is 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid is CCCC(C)CS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid?
The InChIKey is OOVWRZHJHKPAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-4-5-9(2)8-20(18,19)11-6-10(3)13(15)12(7-11)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid?
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid is sourced from PubChem (CID 81435096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).