lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate

C32H61LiO7S — CID 172846113

IUPAClithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C32H62O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-31(33)29-30(40(35,36)37)32(34)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyXLFQNUXHUYAJCU-UHFFFAOYSA-M
MW596.84 g/mol
LogP5.78
Rot. Bonds30

About lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate

lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate (PubChem CID 172846113) has the molecular formula C32H61LiO7S and a molecular weight of 596.84 g/mol. Its IUPAC name is lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate.

Molecular Properties

Compound Namelithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
PubChem CID172846113
Molecular FormulaC32H61LiO7S
Molecular Weight596.84 g/mol
Exact Mass596.43
IUPAC Namelithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C32H62O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-31(33)29-30(40(35,36)37)32(34)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyXLFQNUXHUYAJCU-UHFFFAOYSA-M
XLogP5.78
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
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-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
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
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
CID 88651036

Frequently Asked Questions

What is the IUPAC name of lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate?
The IUPAC name of lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate (CID 172846113) is lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate.
What is the SMILES notation for lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate?
The canonical SMILES for lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate is CCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate?
The InChIKey is XLFQNUXHUYAJCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H62O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-31(33)29-30(40(35,36)37)32(34)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3,(H,35,36,37);/q;+1/p-1.
What are the key properties of lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate?
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate has a molecular weight of 596.84 g/mol, XLogP of 5.78, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate is sourced from PubChem (CID 172846113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).