sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate

C14H25NaO7S — CID 22957703

IUPACsodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-5-10(3)8-20-13(15)7-12(22(17,18)19)14(16)21-9-11(4)6-2;/h10-12H,5-9H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyNNHUJXUTHJHUFL-UHFFFAOYSA-M
MW360.40 g/mol
LogP-1.53
Rot. Bonds10

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

sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 22957703) has the molecular formula C14H25NaO7S and a molecular weight of 360.40 g/mol. Its IUPAC name is sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID22957703
Molecular FormulaC14H25NaO7S
Molecular Weight360.40 g/mol
Exact Mass360.12
IUPAC Namesodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-5-10(3)8-20-13(15)7-12(22(17,18)19)14(16)21-9-11(4)6-2;/h10-12H,5-9H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyNNHUJXUTHJHUFL-UHFFFAOYSA-M
XLogP-1.53
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate (CID 22957703) is sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate is CCC(C)COC(=O)CC(C(=O)OCC(C)CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is NNHUJXUTHJHUFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O7S.Na/c1-5-10(3)8-20-13(15)7-12(22(17,18)19)14(16)21-9-11(4)6-2;/h10-12H,5-9H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 360.40 g/mol, XLogP of -1.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 22957703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).