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

C27H60O7S — CID 173151121

IUPACethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C9H20O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;1-3-5-4-2;3-1-2-4;6*1-2/h2-9H2,1H3,(H,10,11,12);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2
InChIKeyGJXRLZYRTCBXFV-UHFFFAOYSA-N
MW528.84 g/mol
LogP7.38
Rot. Bonds12

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

ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate (PubChem CID 173151121) has the molecular formula C27H60O7S and a molecular weight of 528.84 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
PubChem CID173151121
Molecular FormulaC27H60O7S
Molecular Weight528.84 g/mol
Exact Mass528.41
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C9H20O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;1-3-5-4-2;3-1-2-4;6*1-2/h2-9H2,1H3,(H,10,11,12);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2
InChIKeyGJXRLZYRTCBXFV-UHFFFAOYSA-N
XLogP7.38
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 57.38
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 173151116
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
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
CID 87182380
CID 87182380
Sodiumn-tridecylsulphate
CID 131877406
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;nonyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate (CID 173151121) is ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate is C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCOS(=O)(=O)O.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate?
The InChIKey is GJXRLZYRTCBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S.C4H10O.C2H6O2.6C2H4/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;1-3-5-4-2;3-1-2-4;6*1-2/h2-9H2,1H3,(H,10,11,12);3-4H2,1-2H3;3-4H,1-2H2;6*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate?
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate has a molecular weight of 528.84 g/mol, XLogP of 7.38, 12 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;nonyl hydrogen sulfate is sourced from PubChem (CID 173151121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).