[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate

C15H24O4S — CID 87661266

IUPAC[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C15H24O4S/c1-11(2)20(16,17)19-14-5-3-4-12(10-14)15-8-6-13(18-15)7-9-15/h6,8,11-14H,3-5,7,9-10H2,1-2H3
InChIKeyDPMXZYJWBSEGBW-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.79
Rot. Bonds4

About [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate

[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate (PubChem CID 87661266) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate
PubChem CID87661266
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C15H24O4S/c1-11(2)20(16,17)19-14-5-3-4-12(10-14)15-8-6-13(18-15)7-9-15/h6,8,11-14H,3-5,7,9-10H2,1-2H3
InChIKeyDPMXZYJWBSEGBW-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate?
The IUPAC name of [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate (CID 87661266) is [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate.
What is the SMILES notation for [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate?
The canonical SMILES for [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate is CC(C)S(=O)(=O)OC1CCCC(C23C=CC(CC2)O3)C1.
What is the InChIKey of [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate?
The InChIKey is DPMXZYJWBSEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-11(2)20(16,17)19-14-5-3-4-12(10-14)15-8-6-13(18-15)7-9-15/h6,8,11-14H,3-5,7,9-10H2,1-2H3.
What are the key properties of [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate?
[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate has a molecular weight of 300.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate is sourced from PubChem (CID 87661266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).