1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate

C9H15O5S- — CID 18471417

IUPAC1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCC2(CC1)OCCO2
InChIInChI=1S/C9H16O5S/c10-15(11,12)7-8-1-3-9(4-2-8)13-5-6-14-9/h8H,1-7H2,(H,10,11,12)/p-1
InChIKeyQNEDFAQLFCDECQ-UHFFFAOYSA-M
MW235.28 g/mol
LogP0.46
Rot. Bonds2

About 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate

1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate (PubChem CID 18471417) has the molecular formula C9H15O5S- and a molecular weight of 235.28 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate
PubChem CID18471417
Molecular FormulaC9H15O5S-
Molecular Weight235.28 g/mol
Exact Mass235.06
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCC2(CC1)OCCO2
InChIInChI=1S/C9H16O5S/c10-15(11,12)7-8-1-3-9(4-2-8)13-5-6-14-9/h8H,1-7H2,(H,10,11,12)/p-1
InChIKeyQNEDFAQLFCDECQ-UHFFFAOYSA-M
XLogP0.46
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate (CID 18471417) is 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate is O=S(=O)([O-])CC1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate?
The InChIKey is QNEDFAQLFCDECQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O5S/c10-15(11,12)7-8-1-3-9(4-2-8)13-5-6-14-9/h8H,1-7H2,(H,10,11,12)/p-1.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate?
1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate has a molecular weight of 235.28 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ylmethanesulfonate is sourced from PubChem (CID 18471417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).