3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid

C15H19FO4S — CID 82927680

IUPAC3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C15H19FO4S/c1-10-13(16)8-11(15(17)18)9-14(10)21(19,20)12-6-4-2-3-5-7-12/h8-9,12H,2-7H2,1H3,(H,17,18)
InChIKeyIIJOYTKWHVCQDO-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.33
Rot. Bonds3

About 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid

3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid (PubChem CID 82927680) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
PubChem CID82927680
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C15H19FO4S/c1-10-13(16)8-11(15(17)18)9-14(10)21(19,20)12-6-4-2-3-5-7-12/h8-9,12H,2-7H2,1H3,(H,17,18)
InChIKeyIIJOYTKWHVCQDO-UHFFFAOYSA-N
XLogP3.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
CID 43560570
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 61058790
3-fluoro-4-methyl-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543620
3-fluoro-2-methyl-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368363

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid (CID 82927680) is 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)C1CCCCCC1.
What is the InChIKey of 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid?
The InChIKey is IIJOYTKWHVCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-10-13(16)8-11(15(17)18)9-14(10)21(19,20)12-6-4-2-3-5-7-12/h8-9,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid?
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 82927680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).