1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid

C68H132O14S2 — CID 174797153

IUPAC1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H78O7S.C28H54O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-34-27(29)25-26(36(31,32)33)28(30)35-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,43,44,45);26H,3-25H2,1-2H3,(H,31,32,33)
InChIKeyYQBKZINBQIDULA-UHFFFAOYSA-N
MW1237.92 g/mol
LogP19.80
Rot. Bonds64

About 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 174797153) has the molecular formula C68H132O14S2 and a molecular weight of 1237.92 g/mol. Its IUPAC name is 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID174797153
Molecular FormulaC68H132O14S2
Molecular Weight1237.92 g/mol
Exact Mass1236.91
IUPAC Name1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H78O7S.C28H54O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-34-27(29)25-26(36(31,32)33)28(30)35-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,43,44,45);26H,3-25H2,1-2H3,(H,31,32,33)
InChIKeyYQBKZINBQIDULA-UHFFFAOYSA-N
XLogP19.80
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds64
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.92
LogP ≤ 519.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
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 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid (CID 174797153) is 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is YQBKZINBQIDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S.C28H54O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-34-27(29)25-26(36(31,32)33)28(30)35-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,43,44,45);26H,3-25H2,1-2H3,(H,31,32,33).
What are the key properties of 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid?
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 1237.92 g/mol, XLogP of 19.80, 64 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 174797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).