sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate

C30H57NaO7S — CID 23669618

IUPACsodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyYWQIGRBJQMNGSN-UHFFFAOYSA-M
MW584.84 g/mol
LogP5.00
Rot. Bonds28

About sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate

sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate (PubChem CID 23669618) has the molecular formula C30H57NaO7S and a molecular weight of 584.84 g/mol. Its IUPAC name is sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate
PubChem CID23669618
Molecular FormulaC30H57NaO7S
Molecular Weight584.84 g/mol
Exact Mass584.37
IUPAC Namesodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyYWQIGRBJQMNGSN-UHFFFAOYSA-M
XLogP5.00
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 55.00
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-dioxo-1,4-di(tridecoxy)butane-2-sulfonate?
The IUPAC name of sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate (CID 23669618) is sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate?
The canonical SMILES for sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate is CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate?
The InChIKey is YWQIGRBJQMNGSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate?
sodium 1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate has a molecular weight of 584.84 g/mol, XLogP of 5.00, 28 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-di(tridecoxy)butane-2-sulfonate is sourced from PubChem (CID 23669618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).