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

C18H33NaO7S — CID 23669132

IUPACsodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34O7S.Na/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyRKQHKJFUNXLPGE-UHFFFAOYSA-M
MW416.51 g/mol
LogP0.32
Rot. Bonds16

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

sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 23669132) has the molecular formula C18H33NaO7S and a molecular weight of 416.51 g/mol. Its IUPAC name is sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate
PubChem CID23669132
Molecular FormulaC18H33NaO7S
Molecular Weight416.51 g/mol
Exact Mass416.18
IUPAC Namesodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34O7S.Na/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyRKQHKJFUNXLPGE-UHFFFAOYSA-M
XLogP0.32
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.32
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-diheptoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate (CID 23669132) is sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate is CCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is RKQHKJFUNXLPGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O7S.Na/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate?
sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 416.51 g/mol, XLogP of 0.32, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-diheptoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23669132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).