4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid

C20H38O7S — CID 23617551

IUPAC4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)OCCCCCCCC
InChIInChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(20(22)23)28(24,25)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyPBJCEOJLHGMUTB-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.44
Rot. Bonds19

About 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid

4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid (PubChem CID 23617551) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
PubChem CID23617551
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)OCCCCCCCC
InChIInChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(20(22)23)28(24,25)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyPBJCEOJLHGMUTB-UHFFFAOYSA-N
XLogP4.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.44
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_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-hexoxysulfonylbutanedioate
CID 91541773
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
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
disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
CID 174394139
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875

Frequently Asked Questions

What is the IUPAC name of 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid (CID 23617551) is 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid is CCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)OCCCCCCCC.
What is the InChIKey of 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid?
The InChIKey is PBJCEOJLHGMUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(20(22)23)28(24,25)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid?
4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid has a molecular weight of 422.58 g/mol, XLogP of 4.44, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 23617551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).