1-hydroxy-4-oxopentadecane-2-sulfonic acid

C15H30O5S — CID 87472700

IUPAC1-hydroxy-4-oxopentadecane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)CC(CO)S(=O)(=O)O
InChIInChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-10-11-14(17)12-15(13-16)21(18,19)20/h15-16H,2-13H2,1H3,(H,18,19,20)
InChIKeyKSOKGARFSQWLQV-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.12
Rot. Bonds14

About 1-hydroxy-4-oxopentadecane-2-sulfonic acid

1-hydroxy-4-oxopentadecane-2-sulfonic acid (PubChem CID 87472700) has the molecular formula C15H30O5S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-hydroxy-4-oxopentadecane-2-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-4-oxopentadecane-2-sulfonic acid
PubChem CID87472700
Molecular FormulaC15H30O5S
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Name1-hydroxy-4-oxopentadecane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)CC(CO)S(=O)(=O)O
InChIInChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-10-11-14(17)12-15(13-16)21(18,19)20/h15-16H,2-13H2,1H3,(H,18,19,20)
InChIKeyKSOKGARFSQWLQV-UHFFFAOYSA-N
XLogP3.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.12
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-amino-4-oxohenicosane-2-sulfonic acid
CID 18681316
1-hydroxy-3-oxononane-1-sulfonic acid
CID 11687549
1,2-dihydroxyhexacosan-4-one;hydrate
CID 141328016
2-methylhexadecan-4-one
CID 63411798
1-hydroxynonadecan-4-one
CID 91351841
1-hydroxytridecan-7-one
CID 87401341
1-hydroxydotriacontan-15-one
CID 71420958
28-hydroxyoctacosan-7-one
CID 15088059
2-hydroxyundecan-4-one
CID 57218315
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-oxopentadecane-2-sulfonic acid?
The IUPAC name of 1-hydroxy-4-oxopentadecane-2-sulfonic acid (CID 87472700) is 1-hydroxy-4-oxopentadecane-2-sulfonic acid.
What is the SMILES notation for 1-hydroxy-4-oxopentadecane-2-sulfonic acid?
The canonical SMILES for 1-hydroxy-4-oxopentadecane-2-sulfonic acid is CCCCCCCCCCCC(=O)CC(CO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-4-oxopentadecane-2-sulfonic acid?
The InChIKey is KSOKGARFSQWLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-10-11-14(17)12-15(13-16)21(18,19)20/h15-16H,2-13H2,1H3,(H,18,19,20).
What are the key properties of 1-hydroxy-4-oxopentadecane-2-sulfonic acid?
1-hydroxy-4-oxopentadecane-2-sulfonic acid has a molecular weight of 322.47 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-oxopentadecane-2-sulfonic acid is sourced from PubChem (CID 87472700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).