[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate

C13H22O3S — CID 87966025

IUPAC[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate
SMILESC=CCC1CCCCC1(CC=C)OS(C)(=O)=O
InChIInChI=1S/C13H22O3S/c1-4-8-12-9-6-7-11-13(12,10-5-2)16-17(3,14)15/h4-5,12H,1-2,6-11H2,3H3
InChIKeyYBQRSDUSZUPSJQ-UHFFFAOYSA-N
MW258.38 g/mol
LogP3.04
Rot. Bonds6

About [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate

[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate (PubChem CID 87966025) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate
PubChem CID87966025
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate
SMILESC=CCC1CCCCC1(CC=C)OS(C)(=O)=O
InChIInChI=1S/C13H22O3S/c1-4-8-12-9-6-7-11-13(12,10-5-2)16-17(3,14)15/h4-5,12H,1-2,6-11H2,3H3
InChIKeyYBQRSDUSZUPSJQ-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate?
The IUPAC name of [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate (CID 87966025) is [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate is C=CCC1CCCCC1(CC=C)OS(C)(=O)=O.
What is the InChIKey of [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate?
The InChIKey is YBQRSDUSZUPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-4-8-12-9-6-7-11-13(12,10-5-2)16-17(3,14)15/h4-5,12H,1-2,6-11H2,3H3.
What are the key properties of [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate?
[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate has a molecular weight of 258.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 87966025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).