4-oxononane-3-sulfonic acid

C9H18O4S — CID 174768626

IUPAC4-oxononane-3-sulfonic acid
SMILESCCCCCC(=O)C(CC)S(=O)(=O)O
InChIInChI=1S/C9H18O4S/c1-3-5-6-7-8(10)9(4-2)14(11,12)13/h9H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyIAOOMSVFXRHPAU-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.80
Rot. Bonds7

About 4-oxononane-3-sulfonic acid

4-oxononane-3-sulfonic acid (PubChem CID 174768626) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-oxononane-3-sulfonic acid.

Molecular Properties

Compound Name4-oxononane-3-sulfonic acid
PubChem CID174768626
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-oxononane-3-sulfonic acid
SMILESCCCCCC(=O)C(CC)S(=O)(=O)O
InChIInChI=1S/C9H18O4S/c1-3-5-6-7-8(10)9(4-2)14(11,12)13/h9H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyIAOOMSVFXRHPAU-UHFFFAOYSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
2-oxononane-1,1-disulfonic acid
CID 87776874
3-oxotetradecane-2-sulfonic acid
CID 175416732
(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303
disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
CID 88842367
1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 173088949
sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
disodium;(E)-2-(1-sulfobutyl)-3-tridecylbut-2-enedioate
CID 88844664
dodecanamide;2-sulfobutanedioic acid
CID 22635291
1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
1,1-bis(sulfanyl)heptan-2-one
CID 88623659

Frequently Asked Questions

What is the IUPAC name of 4-oxononane-3-sulfonic acid?
The IUPAC name of 4-oxononane-3-sulfonic acid (CID 174768626) is 4-oxononane-3-sulfonic acid.
What is the SMILES notation for 4-oxononane-3-sulfonic acid?
The canonical SMILES for 4-oxononane-3-sulfonic acid is CCCCCC(=O)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-oxononane-3-sulfonic acid?
The InChIKey is IAOOMSVFXRHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-5-6-7-8(10)9(4-2)14(11,12)13/h9H,3-7H2,1-2H3,(H,11,12,13).
What are the key properties of 4-oxononane-3-sulfonic acid?
4-oxononane-3-sulfonic acid has a molecular weight of 222.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxononane-3-sulfonic acid is sourced from PubChem (CID 174768626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).