methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate

C12H22O5S — CID 66115337

IUPACmethyl 3-(3-methoxycyclohexyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)C1CCCC(OC)C1
InChIInChI=1S/C12H22O5S/c1-9(7-12(13)17-3)18(14,15)11-6-4-5-10(8-11)16-2/h9-11H,4-8H2,1-3H3
InChIKeyJDWWNEAGPGHCOX-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.31
Rot. Bonds5

About methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate

methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate (PubChem CID 66115337) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxycyclohexyl)sulfonylbutanoate
PubChem CID66115337
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Namemethyl 3-(3-methoxycyclohexyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)C1CCCC(OC)C1
InChIInChI=1S/C12H22O5S/c1-9(7-12(13)17-3)18(14,15)11-6-4-5-10(8-11)16-2/h9-11H,4-8H2,1-3H3
InChIKeyJDWWNEAGPGHCOX-UHFFFAOYSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate?
The IUPAC name of methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate (CID 66115337) is methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate.
What is the SMILES notation for methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate?
The canonical SMILES for methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate is COC(=O)CC(C)S(=O)(=O)C1CCCC(OC)C1.
What is the InChIKey of methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate?
The InChIKey is JDWWNEAGPGHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-9(7-12(13)17-3)18(14,15)11-6-4-5-10(8-11)16-2/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate?
methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate has a molecular weight of 278.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxycyclohexyl)sulfonylbutanoate is sourced from PubChem (CID 66115337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).