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

C18H26O4S — CID 18937281

IUPACmethyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
SMILESCCc1cc(C2CCC(C)CC2)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C18H26O4S/c1-5-13-10-15(14-8-6-12(2)7-9-14)17(23(4,20)21)11-16(13)18(19)22-3/h10-12,14H,5-9H2,1-4H3
InChIKeyVBWCYJCMQMRJQA-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.73
Rot. Bonds4

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

methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate (PubChem CID 18937281) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
PubChem CID18937281
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namemethyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
SMILESCCc1cc(C2CCC(C)CC2)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C18H26O4S/c1-5-13-10-15(14-8-6-12(2)7-9-14)17(23(4,20)21)11-16(13)18(19)22-3/h10-12,14H,5-9H2,1-4H3
InChIKeyVBWCYJCMQMRJQA-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.73
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-(4-methylcyclohexyl)-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate (CID 18937281) is methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate is CCc1cc(C2CCC(C)CC2)c(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate?
The InChIKey is VBWCYJCMQMRJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-5-13-10-15(14-8-6-12(2)7-9-14)17(23(4,20)21)11-16(13)18(19)22-3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate?
methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate has a molecular weight of 338.47 g/mol, XLogP of 3.73, 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-(4-methylcyclohexyl)-5-methylsulfonylbenzoate is sourced from PubChem (CID 18937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).