3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid

C12H13FO4S — CID 43560570

IUPAC3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CC1CC1
InChIInChI=1S/C12H13FO4S/c1-7-10(13)4-9(12(14)15)5-11(7)18(16,17)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,14,15)
InChIKeyGOVHRUAWNRFPMR-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.02
Rot. Bonds4

About 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid

3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid (PubChem CID 43560570) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
PubChem CID43560570
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CC1CC1
InChIInChI=1S/C12H13FO4S/c1-7-10(13)4-9(12(14)15)5-11(7)18(16,17)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,14,15)
InChIKeyGOVHRUAWNRFPMR-UHFFFAOYSA-N
XLogP2.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-fluoro-4-methyl-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543620
3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61495016

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid (CID 43560570) is 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)CC1CC1.
What is the InChIKey of 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid?
The InChIKey is GOVHRUAWNRFPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-7-10(13)4-9(12(14)15)5-11(7)18(16,17)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid?
3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 43560570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).