3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate

C18H34O5S — CID 88746555

IUPAC3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1(C2COCCCCO2)CCCCCCC1
InChIInChI=1S/C18H34O5S/c1-24(19,20)23-15-9-12-18(10-5-3-2-4-6-11-18)17-16-21-13-7-8-14-22-17/h17H,2-16H2,1H3
InChIKeyVTFYWQVXFPDJJK-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.67
Rot. Bonds6

About 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate

3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate (PubChem CID 88746555) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate
PubChem CID88746555
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Name3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1(C2COCCCCO2)CCCCCCC1
InChIInChI=1S/C18H34O5S/c1-24(19,20)23-15-9-12-18(10-5-3-2-4-6-11-18)17-16-21-13-7-8-14-22-17/h17H,2-16H2,1H3
InChIKeyVTFYWQVXFPDJJK-UHFFFAOYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate?
The IUPAC name of 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate (CID 88746555) is 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate.
What is the SMILES notation for 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate?
The canonical SMILES for 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate is CS(=O)(=O)OCCCC1(C2COCCCCO2)CCCCCCC1.
What is the InChIKey of 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate?
The InChIKey is VTFYWQVXFPDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-24(19,20)23-15-9-12-18(10-5-3-2-4-6-11-18)17-16-21-13-7-8-14-22-17/h17H,2-16H2,1H3.
What are the key properties of 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate?
3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate has a molecular weight of 362.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate is sourced from PubChem (CID 88746555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).