7-(cyclopropen-1-yl)heptyl methanesulfonate

C11H20O3S — CID 18548198

IUPAC7-(cyclopropen-1-yl)heptyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCC1=CC1
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-10-6-4-2-3-5-7-11-8-9-11/h8H,2-7,9-10H2,1H3
InChIKeyDCRPDVCBVIIKPB-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.63
Rot. Bonds9

About 7-(cyclopropen-1-yl)heptyl methanesulfonate

7-(cyclopropen-1-yl)heptyl methanesulfonate (PubChem CID 18548198) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 7-(cyclopropen-1-yl)heptyl methanesulfonate.

Molecular Properties

Compound Name7-(cyclopropen-1-yl)heptyl methanesulfonate
PubChem CID18548198
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name7-(cyclopropen-1-yl)heptyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCC1=CC1
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-10-6-4-2-3-5-7-11-8-9-11/h8H,2-7,9-10H2,1H3
InChIKeyDCRPDVCBVIIKPB-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-(cyclopropen-1-yl)heptyl methanesulfonate?
The IUPAC name of 7-(cyclopropen-1-yl)heptyl methanesulfonate (CID 18548198) is 7-(cyclopropen-1-yl)heptyl methanesulfonate.
What is the SMILES notation for 7-(cyclopropen-1-yl)heptyl methanesulfonate?
The canonical SMILES for 7-(cyclopropen-1-yl)heptyl methanesulfonate is CS(=O)(=O)OCCCCCCCC1=CC1.
What is the InChIKey of 7-(cyclopropen-1-yl)heptyl methanesulfonate?
The InChIKey is DCRPDVCBVIIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-15(12,13)14-10-6-4-2-3-5-7-11-8-9-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 7-(cyclopropen-1-yl)heptyl methanesulfonate?
7-(cyclopropen-1-yl)heptyl methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropen-1-yl)heptyl methanesulfonate is sourced from PubChem (CID 18548198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).