sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate

C22H41NaO7S — CID 23668811

IUPACsodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O7S.Na/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4;/h16-20H,7-15H2,1-6H3,(H,25,26,27);/q;+1/p-1
InChIKeyVKDIBUUSCYWJOQ-UHFFFAOYSA-M
MW472.62 g/mol
LogP1.31
Rot. Bonds16

About sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23668811) has the molecular formula C22H41NaO7S and a molecular weight of 472.62 g/mol. Its IUPAC name is sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23668811
Molecular FormulaC22H41NaO7S
Molecular Weight472.62 g/mol
Exact Mass472.25
IUPAC Namesodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O7S.Na/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4;/h16-20H,7-15H2,1-6H3,(H,25,26,27);/q;+1/p-1
InChIKeyVKDIBUUSCYWJOQ-UHFFFAOYSA-M
XLogP1.31
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate (CID 23668811) is sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate is CC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is VKDIBUUSCYWJOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O7S.Na/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4;/h16-20H,7-15H2,1-6H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 472.62 g/mol, XLogP of 1.31, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23668811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).