ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate

C14H26O5S — CID 59268024

IUPACethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CC1CCC(OC)CC1
InChIInChI=1S/C14H26O5S/c1-5-19-13(15)14(2,3)20(16,17)10-11-6-8-12(18-4)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyPHKHQUPCJBVVAL-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate

ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate (PubChem CID 59268024) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate
PubChem CID59268024
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Nameethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CC1CCC(OC)CC1
InChIInChI=1S/C14H26O5S/c1-5-19-13(15)14(2,3)20(16,17)10-11-6-8-12(18-4)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyPHKHQUPCJBVVAL-UHFFFAOYSA-N
XLogP1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate (CID 59268024) is ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)CC1CCC(OC)CC1.
What is the InChIKey of ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is PHKHQUPCJBVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-5-19-13(15)14(2,3)20(16,17)10-11-6-8-12(18-4)9-7-11/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate?
ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 306.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 59268024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).