ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate

C24H54O7S — CID 173151171

IUPACethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.CCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C6H14O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-10-11(7,8)9;1-3-5-4-2;3-1-2-4;6*1-2/h2-6H2,1H3,(H,7,8,9);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2
InChIKeyXVPQKZPMJFHLKT-UHFFFAOYSA-N
MW486.76 g/mol
LogP6.21
Rot. Bonds9

About ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate

ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate (PubChem CID 173151171) has the molecular formula C24H54O7S and a molecular weight of 486.76 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
PubChem CID173151171
Molecular FormulaC24H54O7S
Molecular Weight486.76 g/mol
Exact Mass486.36
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.CCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C6H14O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-10-11(7,8)9;1-3-5-4-2;3-1-2-4;6*1-2/h2-6H2,1H3,(H,7,8,9);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2
InChIKeyXVPQKZPMJFHLKT-UHFFFAOYSA-N
XLogP6.21
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
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
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate (CID 173151171) is ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate is C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCOS(=O)(=O)O.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate?
The InChIKey is XVPQKZPMJFHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-10-11(7,8)9;1-3-5-4-2;3-1-2-4;6*1-2/h2-6H2,1H3,(H,7,8,9);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate?
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate has a molecular weight of 486.76 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate is sourced from PubChem (CID 173151171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).