1-hydroxy-3-oxononane-1-sulfonic acid

C9H18O5S — CID 11687549

IUPAC1-hydroxy-3-oxononane-1-sulfonic acid
SMILESCCCCCCC(=O)CC(O)S(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-2-3-4-5-6-8(10)7-9(11)15(12,13)14/h9,11H,2-7H2,1H3,(H,12,13,14)
InChIKeySGAULMFIKLBCGQ-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.12
Rot. Bonds8

About 1-hydroxy-3-oxononane-1-sulfonic acid

1-hydroxy-3-oxononane-1-sulfonic acid (PubChem CID 11687549) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 1-hydroxy-3-oxononane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-oxononane-1-sulfonic acid
PubChem CID11687549
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name1-hydroxy-3-oxononane-1-sulfonic acid
SMILESCCCCCCC(=O)CC(O)S(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-2-3-4-5-6-8(10)7-9(11)15(12,13)14/h9,11H,2-7H2,1H3,(H,12,13,14)
InChIKeySGAULMFIKLBCGQ-UHFFFAOYSA-N
XLogP1.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-4-oxopentadecane-2-sulfonic acid
CID 87472700
1-amino-4-oxohenicosane-2-sulfonic acid
CID 18681316
12-methylhenicosan-10-one
CID 71761778
4-methyltetradecan-6-one
CID 12635285
5-methyltridecan-7-one
CID 71413449
(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
2-hydroxyundecan-4-one
CID 57218315
2,4-dimethyltetradecan-6-one
CID 57292607
1-hydroxyoctane-1-sulfonic acid
CID 22365526
2-methylhexadecan-4-one
CID 63411798
11-hydroxynonadecan-9-one
CID 100944351
6-hydroxypentacosan-8-one
CID 131751819

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-oxononane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-3-oxononane-1-sulfonic acid (CID 11687549) is 1-hydroxy-3-oxononane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-oxononane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-oxononane-1-sulfonic acid is CCCCCCC(=O)CC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3-oxononane-1-sulfonic acid?
The InChIKey is SGAULMFIKLBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-2-3-4-5-6-8(10)7-9(11)15(12,13)14/h9,11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 1-hydroxy-3-oxononane-1-sulfonic acid?
1-hydroxy-3-oxononane-1-sulfonic acid has a molecular weight of 238.30 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-oxononane-1-sulfonic acid is sourced from PubChem (CID 11687549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).