8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate

C16H30O3S — CID 87409729

IUPAC8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCC12CCC(CC1)C2
InChIInChI=1S/C16H30O3S/c1-20(17,18)19-13-7-5-3-2-4-6-10-16-11-8-15(14-16)9-12-16/h15H,2-14H2,1H3
InChIKeyVZDFZMBIFCSDNZ-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.27
Rot. Bonds10

About 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate

8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate (PubChem CID 87409729) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate.

Molecular Properties

Compound Name8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate
PubChem CID87409729
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Name8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCC12CCC(CC1)C2
InChIInChI=1S/C16H30O3S/c1-20(17,18)19-13-7-5-3-2-4-6-10-16-11-8-15(14-16)9-12-16/h15H,2-14H2,1H3
InChIKeyVZDFZMBIFCSDNZ-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate?
The IUPAC name of 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate (CID 87409729) is 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate.
What is the SMILES notation for 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate?
The canonical SMILES for 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate is CS(=O)(=O)OCCCCCCCCC12CCC(CC1)C2.
What is the InChIKey of 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate?
The InChIKey is VZDFZMBIFCSDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-20(17,18)19-13-7-5-3-2-4-6-10-16-11-8-15(14-16)9-12-16/h15H,2-14H2,1H3.
What are the key properties of 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate?
8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate has a molecular weight of 302.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate is sourced from PubChem (CID 87409729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).