2-oxononane-1,1-disulfonic acid

C9H18O7S2 — CID 87776874

IUPAC2-oxononane-1,1-disulfonic acid
SMILESCCCCCCCC(=O)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H18O7S2/c1-2-3-4-5-6-7-8(10)9(17(11,12)13)18(14,15)16/h9H,2-7H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYECAYJOVDWCOC-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.02
Rot. Bonds9

About 2-oxononane-1,1-disulfonic acid

2-oxononane-1,1-disulfonic acid (PubChem CID 87776874) has the molecular formula C9H18O7S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-oxononane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-oxononane-1,1-disulfonic acid
PubChem CID87776874
Molecular FormulaC9H18O7S2
Molecular Weight302.37 g/mol
Exact Mass302.05
IUPAC Name2-oxononane-1,1-disulfonic acid
SMILESCCCCCCCC(=O)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H18O7S2/c1-2-3-4-5-6-7-8(10)9(17(11,12)13)18(14,15)16/h9H,2-7H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYECAYJOVDWCOC-UHFFFAOYSA-N
XLogP1.02
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-oxotetradecane-2-sulfonic acid
CID 175416732
4-oxononane-3-sulfonic acid
CID 174768626
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
2-hydroxyicosan-3-one
CID 57023276
9-silylheptadecane-8,10-dione
CID 175052946
sulfuric acid;tridecane
CID 91872702
2-(dimethylamino)docosan-3-one
CID 174986692
1-hydroxy-3-oxononane-1-sulfonic acid
CID 11687549
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303

Frequently Asked Questions

What is the IUPAC name of 2-oxononane-1,1-disulfonic acid?
The IUPAC name of 2-oxononane-1,1-disulfonic acid (CID 87776874) is 2-oxononane-1,1-disulfonic acid.
What is the SMILES notation for 2-oxononane-1,1-disulfonic acid?
The canonical SMILES for 2-oxononane-1,1-disulfonic acid is CCCCCCCC(=O)C(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-oxononane-1,1-disulfonic acid?
The InChIKey is MYECAYJOVDWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O7S2/c1-2-3-4-5-6-7-8(10)9(17(11,12)13)18(14,15)16/h9H,2-7H2,1H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-oxononane-1,1-disulfonic acid?
2-oxononane-1,1-disulfonic acid has a molecular weight of 302.37 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxononane-1,1-disulfonic acid is sourced from PubChem (CID 87776874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).