methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate

C17H24O4S — CID 18937243

IUPACmethyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate
SMILESCCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C17H24O4S/c1-5-12-9-15(13-8-6-7-11(13)2)16(22(4,19)20)10-14(12)17(18)21-3/h9-11,13H,5-8H2,1-4H3
InChIKeyMJAKDNUBOWRFLD-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate

methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate (PubChem CID 18937243) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate
PubChem CID18937243
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namemethyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate
SMILESCCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C17H24O4S/c1-5-12-9-15(13-8-6-7-11(13)2)16(22(4,19)20)10-14(12)17(18)21-3/h9-11,13H,5-8H2,1-4H3
InChIKeyMJAKDNUBOWRFLD-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate (CID 18937243) is methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate is CCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate?
The InChIKey is MJAKDNUBOWRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-5-12-9-15(13-8-6-7-11(13)2)16(22(4,19)20)10-14(12)17(18)21-3/h9-11,13H,5-8H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate?
methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate has a molecular weight of 324.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate is sourced from PubChem (CID 18937243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).