2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid

C10H18O4S — CID 165450506

IUPAC2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid
SMILESO=S(O)CC1CCC2(CCOCC2)CO1
InChIInChI=1S/C10H18O4S/c11-15(12)7-9-1-2-10(8-14-9)3-5-13-6-4-10/h9H,1-8H2,(H,11,12)
InChIKeyARTNFFOECDZOAL-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.18
Rot. Bonds2

About 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid

2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid (PubChem CID 165450506) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid.

Molecular Properties

Compound Name2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid
PubChem CID165450506
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid
SMILESO=S(O)CC1CCC2(CCOCC2)CO1
InChIInChI=1S/C10H18O4S/c11-15(12)7-9-1-2-10(8-14-9)3-5-13-6-4-10/h9H,1-8H2,(H,11,12)
InChIKeyARTNFFOECDZOAL-UHFFFAOYSA-N
XLogP1.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid?
The IUPAC name of 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid (CID 165450506) is 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid.
What is the SMILES notation for 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid?
The canonical SMILES for 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid is O=S(O)CC1CCC2(CCOCC2)CO1.
What is the InChIKey of 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid?
The InChIKey is ARTNFFOECDZOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c11-15(12)7-9-1-2-10(8-14-9)3-5-13-6-4-10/h9H,1-8H2,(H,11,12).
What are the key properties of 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid?
2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid has a molecular weight of 234.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid is sourced from PubChem (CID 165450506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).