sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate

C22H41NaO6S — CID 59079319

IUPACsodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)[O-].[Na+]
InChIInChI=1S/C22H42O6S.Na/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3;/h18-20H,5-17H2,1-4H3,(H,25,26);/q;+1/p-1
InChIKeyAQTNGKJFVASHIO-UHFFFAOYSA-M
MW456.62 g/mol
LogP1.93
Rot. Bonds18

About sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate

sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate (PubChem CID 59079319) has the molecular formula C22H41NaO6S and a molecular weight of 456.62 g/mol. Its IUPAC name is sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate.

Molecular Properties

Compound Namesodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
PubChem CID59079319
Molecular FormulaC22H41NaO6S
Molecular Weight456.62 g/mol
Exact Mass456.25
IUPAC Namesodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)[O-].[Na+]
InChIInChI=1S/C22H42O6S.Na/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3;/h18-20H,5-17H2,1-4H3,(H,25,26);/q;+1/p-1
InChIKeyAQTNGKJFVASHIO-UHFFFAOYSA-M
XLogP1.93
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid
CID 59079320
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 3-hexylundecanoate
CID 23148711
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
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate?
The IUPAC name of sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate (CID 59079319) is sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate.
What is the SMILES notation for sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate?
The canonical SMILES for sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate?
The InChIKey is AQTNGKJFVASHIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O6S.Na/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3;/h18-20H,5-17H2,1-4H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate?
sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate has a molecular weight of 456.62 g/mol, XLogP of 1.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate is sourced from PubChem (CID 59079319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).