3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid

C13H17FO4S — CID 43510451

IUPAC3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C13H17FO4S/c1-8(2)4-5-19(17,18)12-7-10(13(15)16)6-11(14)9(12)3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyHTJYJKOPUBJUGF-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.65
Rot. Bonds5

About 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid

3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid (PubChem CID 43510451) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
PubChem CID43510451
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C13H17FO4S/c1-8(2)4-5-19(17,18)12-7-10(13(15)16)6-11(14)9(12)3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyHTJYJKOPUBJUGF-UHFFFAOYSA-N
XLogP2.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
CID 43560570
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61495016
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid (CID 43510451) is 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCC(C)C.
What is the InChIKey of 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid?
The InChIKey is HTJYJKOPUBJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-8(2)4-5-19(17,18)12-7-10(13(15)16)6-11(14)9(12)3/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid?
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid has a molecular weight of 288.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 43510451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).