4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

C21H39O7S- — CID 24871326

IUPAC4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
InChIInChI=1S/C21H40O7S/c1-5-9-11-13-18(8-4)15-27-20(22)14-19(29(24,25)26)21(23)28-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,25,26)/p-1
InChIKeyDLCUIMBBDXFXRB-UHFFFAOYSA-M
MW435.60 g/mol
LogP4.20
Rot. Bonds17

About 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 24871326) has the molecular formula C21H39O7S- and a molecular weight of 435.60 g/mol. Its IUPAC name is 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Name4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID24871326
Molecular FormulaC21H39O7S-
Molecular Weight435.60 g/mol
Exact Mass435.24
IUPAC Name4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
InChIInChI=1S/C21H40O7S/c1-5-9-11-13-18(8-4)15-27-20(22)14-19(29(24,25)26)21(23)28-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,25,26)/p-1
InChIKeyDLCUIMBBDXFXRB-UHFFFAOYSA-M
XLogP4.20
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.20
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 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 24871326) is 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is CCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].
What is the InChIKey of 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is DLCUIMBBDXFXRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H40O7S/c1-5-9-11-13-18(8-4)15-27-20(22)14-19(29(24,25)26)21(23)28-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,25,26)/p-1.
What are the key properties of 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 435.60 g/mol, XLogP of 4.20, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 24871326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).