ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate

C13H24O4S — CID 64661072

IUPACethyl 2-(3-methylcyclohexyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-7-10(3)9-11/h10-12H,4-9H2,1-3H3
InChIKeyBTUNELZCWAQABB-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate

ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate (PubChem CID 64661072) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylcyclohexyl)sulfonylbutanoate
PubChem CID64661072
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nameethyl 2-(3-methylcyclohexyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)C1CCCC(C)C1
InChIInChI=1S/C13H24O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-7-10(3)9-11/h10-12H,4-9H2,1-3H3
InChIKeyBTUNELZCWAQABB-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate?
The IUPAC name of ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate (CID 64661072) is ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate.
What is the SMILES notation for ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate?
The canonical SMILES for ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)C1CCCC(C)C1.
What is the InChIKey of ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate?
The InChIKey is BTUNELZCWAQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-7-10(3)9-11/h10-12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate?
ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate is sourced from PubChem (CID 64661072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).