4-dodecoxy-4-oxobutane-2-sulfonic acid

C16H32O5S — CID 89364085

IUPAC4-dodecoxy-4-oxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)CC(C)S(=O)(=O)O
InChIInChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyLZKJLDZTYNHGBP-UHFFFAOYSA-N
MW336.49 g/mol
LogP4.12
Rot. Bonds14

About 4-dodecoxy-4-oxobutane-2-sulfonic acid

4-dodecoxy-4-oxobutane-2-sulfonic acid (PubChem CID 89364085) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is 4-dodecoxy-4-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-dodecoxy-4-oxobutane-2-sulfonic acid
PubChem CID89364085
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name4-dodecoxy-4-oxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)CC(C)S(=O)(=O)O
InChIInChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyLZKJLDZTYNHGBP-UHFFFAOYSA-N
XLogP4.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
hexyl 3-sulfooxybutanoate
CID 18955074
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
nonyl 3-methylbutanoate
CID 5463914
sodium dodecyl 3-sulfooxybutanoate
CID 18955087
dodecyl 3-hydroxybutanoate
CID 18955122
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
Sodium allyl dodecyl sulfosuccinate
CID 87080076

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-4-oxobutane-2-sulfonic acid?
The IUPAC name of 4-dodecoxy-4-oxobutane-2-sulfonic acid (CID 89364085) is 4-dodecoxy-4-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-dodecoxy-4-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-dodecoxy-4-oxobutane-2-sulfonic acid is CCCCCCCCCCCCOC(=O)CC(C)S(=O)(=O)O.
What is the InChIKey of 4-dodecoxy-4-oxobutane-2-sulfonic acid?
The InChIKey is LZKJLDZTYNHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20).
What are the key properties of 4-dodecoxy-4-oxobutane-2-sulfonic acid?
4-dodecoxy-4-oxobutane-2-sulfonic acid has a molecular weight of 336.49 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-4-oxobutane-2-sulfonic acid is sourced from PubChem (CID 89364085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).