4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid

C19H36O7S — CID 175278383

IUPAC4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)OCCC)S(=O)(=O)O
InChIInChI=1S/C19H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-25-18(20)16-17(27(22,23)24)19(21)26-14-4-2/h17H,3-16H2,1-2H3,(H,22,23,24)
InChIKeyLHKCKJFAVCDWFH-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.05
Rot. Bonds17

About 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid

4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid (PubChem CID 175278383) has the molecular formula C19H36O7S and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
PubChem CID175278383
Molecular FormulaC19H36O7S
Molecular Weight408.56 g/mol
Exact Mass408.22
IUPAC Name4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)OCCC)S(=O)(=O)O
InChIInChI=1S/C19H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-25-18(20)16-17(27(22,23)24)19(21)26-14-4-2/h17H,3-16H2,1-2H3,(H,22,23,24)
InChIKeyLHKCKJFAVCDWFH-UHFFFAOYSA-N
XLogP4.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
CID 159486892
CID 159486892
CID 158735342
CID 158735342
CID 172740203
CID 172740203
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid?
The IUPAC name of 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid (CID 175278383) is 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid.
What is the SMILES notation for 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid?
The canonical SMILES for 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid is CCCCCCCCCCCCOC(=O)CC(C(=O)OCCC)S(=O)(=O)O.
What is the InChIKey of 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid?
The InChIKey is LHKCKJFAVCDWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-25-18(20)16-17(27(22,23)24)19(21)26-14-4-2/h17H,3-16H2,1-2H3,(H,22,23,24).
What are the key properties of 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid?
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid has a molecular weight of 408.56 g/mol, XLogP of 4.05, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid is sourced from PubChem (CID 175278383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).