methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate

C15H19FO3S — CID 106700631

IUPACmethyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CS(=O)C2CCCCC2)cc1F
InChIInChI=1S/C15H19FO3S/c1-19-15(17)13-8-7-11(9-14(13)16)10-20(18)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyOJXQDBSSGQXLNU-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.19
Rot. Bonds4

About methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate

methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate (PubChem CID 106700631) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
PubChem CID106700631
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CS(=O)C2CCCCC2)cc1F
InChIInChI=1S/C15H19FO3S/c1-19-15(17)13-8-7-11(9-14(13)16)10-20(18)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyOJXQDBSSGQXLNU-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
CID 106700649
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate (CID 106700631) is methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate is COC(=O)c1ccc(CS(=O)C2CCCCC2)cc1F.
What is the InChIKey of methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate?
The InChIKey is OJXQDBSSGQXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-19-15(17)13-8-7-11(9-14(13)16)10-20(18)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3.
What are the key properties of methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate?
methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate has a molecular weight of 298.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate is sourced from PubChem (CID 106700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).