sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate

C16H33NaO7SSi2 — CID 132607077

IUPACsodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
SMILESC[Si](C)(C)CCCOC(=O)CC(C(=O)OCCC[Si](C)(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O7SSi2.Na/c1-25(2,3)11-7-9-22-15(17)13-14(24(19,20)21)16(18)23-10-8-12-26(4,5)6;/h14H,7-13H2,1-6H3,(H,19,20,21);/q;+1/p-1
InChIKeyZDUNBIGSKZBXTJ-UHFFFAOYSA-M
MW448.66 g/mol
LogP-0.16
Rot. Bonds12

About sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate

sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate (PubChem CID 132607077) has the molecular formula C16H33NaO7SSi2 and a molecular weight of 448.66 g/mol. Its IUPAC name is sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
PubChem CID132607077
Molecular FormulaC16H33NaO7SSi2
Molecular Weight448.66 g/mol
Exact Mass448.14
IUPAC Namesodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
SMILESC[Si](C)(C)CCCOC(=O)CC(C(=O)OCCC[Si](C)(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O7SSi2.Na/c1-25(2,3)11-7-9-22-15(17)13-14(24(19,20)21)16(18)23-10-8-12-26(4,5)6;/h14H,7-13H2,1-6H3,(H,19,20,21);/q;+1/p-1
InChIKeyZDUNBIGSKZBXTJ-UHFFFAOYSA-M
XLogP-0.16
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
CID 20777483
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
CID 88651036
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide
CID 88809644
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
CID 15748521
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate?
The IUPAC name of sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate (CID 132607077) is sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate?
The canonical SMILES for sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate is C[Si](C)(C)CCCOC(=O)CC(C(=O)OCCC[Si](C)(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate?
The InChIKey is ZDUNBIGSKZBXTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O7SSi2.Na/c1-25(2,3)11-7-9-22-15(17)13-14(24(19,20)21)16(18)23-10-8-12-26(4,5)6;/h14H,7-13H2,1-6H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate?
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate has a molecular weight of 448.66 g/mol, XLogP of -0.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate is sourced from PubChem (CID 132607077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).