sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate

C24H45NaO7S — CID 23688938

IUPACsodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H46O7S.Na/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);/q;+1/p-1
InChIKeyXXIOSJPZBMCGGL-UHFFFAOYSA-M
MW500.67 g/mol
LogP2.37
Rot. Bonds20

About sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23688938) has the molecular formula C24H45NaO7S and a molecular weight of 500.67 g/mol. Its IUPAC name is sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23688938
Molecular FormulaC24H45NaO7S
Molecular Weight500.67 g/mol
Exact Mass500.28
IUPAC Namesodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H46O7S.Na/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);/q;+1/p-1
InChIKeyXXIOSJPZBMCGGL-UHFFFAOYSA-M
XLogP2.37
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 52.37
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(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate (CID 23688938) is sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate is CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is XXIOSJPZBMCGGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H46O7S.Na/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 500.67 g/mol, XLogP of 2.37, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23688938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).