methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate

C19H20ClFO3S — CID 163892670

IUPACmethyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate
SMILESCCS(=O)c1cc(CCc2ccc(C)cc2C(=O)OC)c(F)cc1Cl
InChIInChI=1S/C19H20ClFO3S/c1-4-25(23)18-10-14(17(21)11-16(18)20)8-7-13-6-5-12(2)9-15(13)19(22)24-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyFDXLRHGEIJRVMQ-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.49
Rot. Bonds6

About methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate

methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate (PubChem CID 163892670) has the molecular formula C19H20ClFO3S and a molecular weight of 382.88 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate
PubChem CID163892670
Molecular FormulaC19H20ClFO3S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Namemethyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate
SMILESCCS(=O)c1cc(CCc2ccc(C)cc2C(=O)OC)c(F)cc1Cl
InChIInChI=1S/C19H20ClFO3S/c1-4-25(23)18-10-14(17(21)11-16(18)20)8-7-13-6-5-12(2)9-15(13)19(22)24-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyFDXLRHGEIJRVMQ-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
CID 154969616
methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
CID 154969812
methyl 2-chloro-4-ethylsulfinylbenzoate
CID 118419411
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate?
The IUPAC name of methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate (CID 163892670) is methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate?
The canonical SMILES for methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate is CCS(=O)c1cc(CCc2ccc(C)cc2C(=O)OC)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate?
The InChIKey is FDXLRHGEIJRVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO3S/c1-4-25(23)18-10-14(17(21)11-16(18)20)8-7-13-6-5-12(2)9-15(13)19(22)24-3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate?
methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate has a molecular weight of 382.88 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate is sourced from PubChem (CID 163892670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).