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

C21H48O7S — CID 173151117

IUPACethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCOCC.COS(=O)(=O)O.OCCO
InChIInChI=1S/C4H10O.C2H6O2.7C2H4.CH4O4S/c1-3-5-4-2;3-1-2-4;7*1-2;1-5-6(2,3)4/h3-4H2,1-2H3;3-4H,1-2H2;7*1-2H2;1H3,(H,2,3,4)
InChIKeyAOCISUUZTPDKNX-UHFFFAOYSA-N
MW444.68 g/mol
LogP5.06
Rot. Bonds4

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

ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate (PubChem CID 173151117) has the molecular formula C21H48O7S and a molecular weight of 444.68 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
PubChem CID173151117
Molecular FormulaC21H48O7S
Molecular Weight444.68 g/mol
Exact Mass444.31
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCOCC.COS(=O)(=O)O.OCCO
InChIInChI=1S/C4H10O.C2H6O2.7C2H4.CH4O4S/c1-3-5-4-2;3-1-2-4;7*1-2;1-5-6(2,3)4/h3-4H2,1-2H3;3-4H,1-2H2;7*1-2H2;1H3,(H,2,3,4)
InChIKeyAOCISUUZTPDKNX-UHFFFAOYSA-N
XLogP5.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
CID 173171004
ethane-1,2-diol;ethene;ethoxyethane
CID 173009607
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876
azane;ethene;methyl hydrogen sulfate
CID 175445348
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;3-methylbutyl hydrogen sulfate
CID 173151092
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
tris(ethane-1,2-diol);ethoxyethane
CID 173395808
ethanol;ethene;ethoxyethane
CID 139434375
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate (CID 173151117) is ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate is C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCOCC.COS(=O)(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate?
The InChIKey is AOCISUUZTPDKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C2H6O2.7C2H4.CH4O4S/c1-3-5-4-2;3-1-2-4;7*1-2;1-5-6(2,3)4/h3-4H2,1-2H3;3-4H,1-2H2;7*1-2H2;1H3,(H,2,3,4).
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate?
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate has a molecular weight of 444.68 g/mol, XLogP of 5.06, 4 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;methyl hydrogen sulfate is sourced from PubChem (CID 173151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).