sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate

C30H57NaO7S — CID 23662620

IUPACsodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H58O7S.Na/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4;/h26-28H,5-25H2,1-4H3,(H,33,34,35);/q;+1/p-1
InChIKeyQJLUBHNDVAQAPK-UHFFFAOYSA-M
MW584.84 g/mol
LogP4.71
Rot. Bonds26

About sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23662620) has the molecular formula C30H57NaO7S and a molecular weight of 584.84 g/mol. Its IUPAC name is sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23662620
Molecular FormulaC30H57NaO7S
Molecular Weight584.84 g/mol
Exact Mass584.37
IUPAC Namesodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H58O7S.Na/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4;/h26-28H,5-25H2,1-4H3,(H,33,34,35);/q;+1/p-1
InChIKeyQJLUBHNDVAQAPK-UHFFFAOYSA-M
XLogP4.71
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.84
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate (CID 23662620) is sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate is CC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is QJLUBHNDVAQAPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H58O7S.Na/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4;/h26-28H,5-25H2,1-4H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 584.84 g/mol, XLogP of 4.71, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23662620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).