dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane

C18H42O7S — CID 88692322

IUPACdodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C12H26O4S.C4H10O.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2;3-1-2-4/h2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3;3-4H,1-2H2
InChIKeyNYFORASJBYVIEG-UHFFFAOYSA-N
MW402.59 g/mol
LogP3.74
Rot. Bonds15

About dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane

dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane (PubChem CID 88692322) has the molecular formula C18H42O7S and a molecular weight of 402.59 g/mol. Its IUPAC name is dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane.

Molecular Properties

Compound Namedodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
PubChem CID88692322
Molecular FormulaC18H42O7S
Molecular Weight402.59 g/mol
Exact Mass402.27
IUPAC Namedodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C12H26O4S.C4H10O.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2;3-1-2-4/h2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3;3-4H,1-2H2
InChIKeyNYFORASJBYVIEG-UHFFFAOYSA-N
XLogP3.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151121
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151116
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
ethoxyethane;hexyl hydrogen sulfate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87749418
sodium;azane;dodecyl hydrogen sulfate;ethoxyethane;hydride
CID 173357441
butyl hydrogen sulfate;ethoxyethane
CID 89261917
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099

Frequently Asked Questions

What is the IUPAC name of dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane?
The IUPAC name of dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane (CID 88692322) is dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane.
What is the SMILES notation for dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane?
The canonical SMILES for dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane is CCCCCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO.
What is the InChIKey of dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane?
The InChIKey is NYFORASJBYVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C4H10O.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2;3-1-2-4/h2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane?
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane has a molecular weight of 402.59 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane is sourced from PubChem (CID 88692322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).