3-oxotetradecane-2-sulfonic acid

C14H28O4S — CID 175416732

IUPAC3-oxotetradecane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C14H28O4S/c1-3-4-5-6-7-8-9-10-11-12-14(15)13(2)19(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18)
InChIKeyZDMUMZBNBAKDAW-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.75
Rot. Bonds12

About 3-oxotetradecane-2-sulfonic acid

3-oxotetradecane-2-sulfonic acid (PubChem CID 175416732) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-oxotetradecane-2-sulfonic acid.

Molecular Properties

Compound Name3-oxotetradecane-2-sulfonic acid
PubChem CID175416732
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name3-oxotetradecane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C14H28O4S/c1-3-4-5-6-7-8-9-10-11-12-14(15)13(2)19(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18)
InChIKeyZDMUMZBNBAKDAW-UHFFFAOYSA-N
XLogP3.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.75
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

2-oxononane-1,1-disulfonic acid
CID 87776874
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
4-oxononane-3-sulfonic acid
CID 174768626
2-hydroxyicosan-3-one
CID 57023276
2-(dimethylamino)docosan-3-one
CID 174986692
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
heptane;propan-2-ol;sulfuric acid
CID 87329461

Frequently Asked Questions

What is the IUPAC name of 3-oxotetradecane-2-sulfonic acid?
The IUPAC name of 3-oxotetradecane-2-sulfonic acid (CID 175416732) is 3-oxotetradecane-2-sulfonic acid.
What is the SMILES notation for 3-oxotetradecane-2-sulfonic acid?
The canonical SMILES for 3-oxotetradecane-2-sulfonic acid is CCCCCCCCCCCC(=O)C(C)S(=O)(=O)O.
What is the InChIKey of 3-oxotetradecane-2-sulfonic acid?
The InChIKey is ZDMUMZBNBAKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-3-4-5-6-7-8-9-10-11-12-14(15)13(2)19(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18).
What are the key properties of 3-oxotetradecane-2-sulfonic acid?
3-oxotetradecane-2-sulfonic acid has a molecular weight of 292.44 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotetradecane-2-sulfonic acid is sourced from PubChem (CID 175416732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).