13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate

C14H18O3S — CID 102620782

IUPAC13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate
SMILESCS(=O)(=O)OC1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C14H18O3S/c1-18(15,16)17-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12/h2-5,12-14H,6-9H2,1H3
InChIKeyYDBXIYOTIRKLFS-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.16
Rot. Bonds2

About 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate

13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate (PubChem CID 102620782) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate.

Molecular Properties

Compound Name13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate
PubChem CID102620782
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate
SMILESCS(=O)(=O)OC1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C14H18O3S/c1-18(15,16)17-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12/h2-5,12-14H,6-9H2,1H3
InChIKeyYDBXIYOTIRKLFS-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate?
The IUPAC name of 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate (CID 102620782) is 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate.
What is the SMILES notation for 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate?
The canonical SMILES for 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate is CS(=O)(=O)OC1C2CCC1Cc1ccccc1C2.
What is the InChIKey of 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate?
The InChIKey is YDBXIYOTIRKLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-18(15,16)17-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12/h2-5,12-14H,6-9H2,1H3.
What are the key properties of 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate?
13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate has a molecular weight of 266.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl methanesulfonate is sourced from PubChem (CID 102620782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).