oxepan-4-yl methanesulfonate

C7H14O4S — CID 102620865

IUPACoxepan-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCOCC1
InChIInChI=1S/C7H14O4S/c1-12(8,9)11-7-3-2-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyCRYKYNQWUUHTFI-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds2

About oxepan-4-yl methanesulfonate

oxepan-4-yl methanesulfonate (PubChem CID 102620865) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is oxepan-4-yl methanesulfonate.

Molecular Properties

Compound Nameoxepan-4-yl methanesulfonate
PubChem CID102620865
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameoxepan-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCOCC1
InChIInChI=1S/C7H14O4S/c1-12(8,9)11-7-3-2-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyCRYKYNQWUUHTFI-UHFFFAOYSA-N
XLogP0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 oxepan-4-yl methanesulfonate?
The IUPAC name of oxepan-4-yl methanesulfonate (CID 102620865) is oxepan-4-yl methanesulfonate.
What is the SMILES notation for oxepan-4-yl methanesulfonate?
The canonical SMILES for oxepan-4-yl methanesulfonate is CS(=O)(=O)OC1CCCOCC1.
What is the InChIKey of oxepan-4-yl methanesulfonate?
The InChIKey is CRYKYNQWUUHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-12(8,9)11-7-3-2-5-10-6-4-7/h7H,2-6H2,1H3.
What are the key properties of oxepan-4-yl methanesulfonate?
oxepan-4-yl methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-4-yl methanesulfonate is sourced from PubChem (CID 102620865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).