sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate

C19H40NaO6S+ — CID 3017318

IUPACsodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
SMILESCCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC.[Na+]
InChIInChI=1S/C19H40O6S.Na/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2;/h17-19H,6-16H2,1-5H3;/q;+1
InChIKeyZUYRNBWEWUDMDO-UHFFFAOYSA-N
MW419.58 g/mol
LogP2.04
Rot. Bonds18

About sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate

sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate (PubChem CID 3017318) has the molecular formula C19H40NaO6S+ and a molecular weight of 419.58 g/mol. Its IUPAC name is sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate.

Molecular Properties

Compound Namesodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
PubChem CID3017318
Molecular FormulaC19H40NaO6S+
Molecular Weight419.58 g/mol
Exact Mass419.24
IUPAC Namesodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
SMILESCCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC.[Na+]
InChIInChI=1S/C19H40O6S.Na/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2;/h17-19H,6-16H2,1-5H3;/q;+1
InChIKeyZUYRNBWEWUDMDO-UHFFFAOYSA-N
XLogP2.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate
CID 3017319
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
2-(2-ethylhexoxy)acetic acid
CID 11651287
2-ethylhexyl methyl sulfate
CID 87904798
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The IUPAC name of sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate (CID 3017318) is sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate.
What is the SMILES notation for sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The canonical SMILES for sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate is CCCCC(CC)COCC(C)OS(=O)(=O)OOCC(CC)CCCC.[Na+].
What is the InChIKey of sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
The InChIKey is ZUYRNBWEWUDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O6S.Na/c1-6-10-12-18(8-3)15-22-14-17(5)24-26(20,21)25-23-16-19(9-4)13-11-7-2;/h17-19H,6-16H2,1-5H3;/q;+1.
What are the key properties of sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate?
sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate has a molecular weight of 419.58 g/mol, XLogP of 2.04, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylhexoxy 1-(2-ethylhexoxy)propan-2-yl sulfate is sourced from PubChem (CID 3017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).