8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid

C9H16NO4S+ — CID 24846637

IUPAC8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC[N+]2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C9H15NO4S/c11-9(12)8-1-2-10(7-8)3-5-15(13,14)6-4-10/h8H,1-7H2/p+1
InChIKeySEGOKDHTWFUOKO-UHFFFAOYSA-O
MW234.30 g/mol
LogP-0.66
Rot. Bonds1

About 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid

8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid (PubChem CID 24846637) has the molecular formula C9H16NO4S+ and a molecular weight of 234.30 g/mol. Its IUPAC name is 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid
PubChem CID24846637
Molecular FormulaC9H16NO4S+
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC[N+]2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C9H15NO4S/c11-9(12)8-1-2-10(7-8)3-5-15(13,14)6-4-10/h8H,1-7H2/p+1
InChIKeySEGOKDHTWFUOKO-UHFFFAOYSA-O
XLogP-0.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid (CID 24846637) is 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC[N+]2(CCS(=O)(=O)CC2)C1.
What is the InChIKey of 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SEGOKDHTWFUOKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO4S/c11-9(12)8-1-2-10(7-8)3-5-15(13,14)6-4-10/h8H,1-7H2/p+1.
What are the key properties of 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid?
8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 24846637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).