sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate

C20H37NaO7S — CID 517065

IUPACsodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyRCIJACVHOIKRAP-UHFFFAOYSA-M
MW444.57 g/mol
LogP1.10
Rot. Bonds18

About sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate

sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 517065) has the molecular formula C20H37NaO7S and a molecular weight of 444.57 g/mol. Its IUPAC name is sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate
PubChem CID517065
Molecular FormulaC20H37NaO7S
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC Namesodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyRCIJACVHOIKRAP-UHFFFAOYSA-M
XLogP1.10
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 51.10
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-dioctoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate (CID 517065) is sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is RCIJACVHOIKRAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate?
sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 444.57 g/mol, XLogP of 1.10, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 517065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).