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

C18H33NaO7S — CID 23671437

IUPACsodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34O7S.Na/c1-5-7-9-14(3)12-24-17(19)11-16(26(21,22)23)18(20)25-13-15(4)10-8-6-2;/h14-16H,5-13H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyFZTZVXFPRHINHO-UHFFFAOYSA-M
MW416.51 g/mol
LogP0.03
Rot. Bonds14

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

sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23671437) has the molecular formula C18H33NaO7S and a molecular weight of 416.51 g/mol. Its IUPAC name is sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23671437
Molecular FormulaC18H33NaO7S
Molecular Weight416.51 g/mol
Exact Mass416.18
IUPAC Namesodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H34O7S.Na/c1-5-7-9-14(3)12-24-17(19)11-16(26(21,22)23)18(20)25-13-15(4)10-8-6-2;/h14-16H,5-13H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyFZTZVXFPRHINHO-UHFFFAOYSA-M
XLogP0.03
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.03
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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Related Compounds

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
CID 173015726
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
CID 23689383
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
CID 88715920
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 23671437) is sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate is CCCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is FZTZVXFPRHINHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O7S.Na/c1-5-7-9-14(3)12-24-17(19)11-16(26(21,22)23)18(20)25-13-15(4)10-8-6-2;/h14-16H,5-13H2,1-4H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 416.51 g/mol, XLogP of 0.03, 14 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-methylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23671437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).