methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate

C12H20O4S — CID 101287909

IUPACmethyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate
SMILESCOC(=O)C(C(C)C1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H20O4S/c1-9(10-7-5-4-6-8-10)11(12(13)16-2)17(3,14)15/h7,9,11H,4-6,8H2,1-3H3
InChIKeyNBXBFOHWWHEDKJ-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.71
Rot. Bonds4

About methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate

methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate (PubChem CID 101287909) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate
PubChem CID101287909
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate
SMILESCOC(=O)C(C(C)C1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H20O4S/c1-9(10-7-5-4-6-8-10)11(12(13)16-2)17(3,14)15/h7,9,11H,4-6,8H2,1-3H3
InChIKeyNBXBFOHWWHEDKJ-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate?
The IUPAC name of methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate (CID 101287909) is methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate is COC(=O)C(C(C)C1=CCCCC1)S(C)(=O)=O.
What is the InChIKey of methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate?
The InChIKey is NBXBFOHWWHEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-9(10-7-5-4-6-8-10)11(12(13)16-2)17(3,14)15/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate?
methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate has a molecular weight of 260.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexen-1-yl)-2-methylsulfonylbutanoate is sourced from PubChem (CID 101287909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).