sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate

C19H35NaO7S — CID 58711088

IUPACsodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H36O7S.Na/c1-5-9-11-16(8-4)13-25-18(20)12-17(27(22,23)24)19(21)26-14-15(7-3)10-6-2;/h15-17H,5-14H2,1-4H3,(H,22,23,24);/q;+1/p-1
InChIKeyBBZJDPBILAMDMK-UHFFFAOYSA-M
MW430.54 g/mol
LogP0.42
Rot. Bonds15

About sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate

sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 58711088) has the molecular formula C19H35NaO7S and a molecular weight of 430.54 g/mol. Its IUPAC name is sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID58711088
Molecular FormulaC19H35NaO7S
Molecular Weight430.54 g/mol
Exact Mass430.20
IUPAC Namesodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H36O7S.Na/c1-5-9-11-16(8-4)13-25-18(20)12-17(27(22,23)24)19(21)26-14-15(7-3)10-6-2;/h15-17H,5-14H2,1-4H3,(H,22,23,24);/q;+1/p-1
InChIKeyBBZJDPBILAMDMK-UHFFFAOYSA-M
XLogP0.42
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.42
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 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate (CID 58711088) is sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is BBZJDPBILAMDMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36O7S.Na/c1-5-9-11-16(8-4)13-25-18(20)12-17(27(22,23)24)19(21)26-14-15(7-3)10-6-2;/h15-17H,5-14H2,1-4H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate?
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 430.54 g/mol, XLogP of 0.42, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 58711088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).