dodec-1-ynoxy hydrogen sulfate

C12H22O5S — CID 142735539

IUPACdodec-1-ynoxy hydrogen sulfate
SMILESCCCCCCCCCCC#COOS(=O)(=O)O
InChIInChI=1S/C12H22O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18(13,14)15/h2-10H2,1H3,(H,13,14,15)
InChIKeyJBZDBCFVNJKAMI-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.23
Rot. Bonds10

About dodec-1-ynoxy hydrogen sulfate

dodec-1-ynoxy hydrogen sulfate (PubChem CID 142735539) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is dodec-1-ynoxy hydrogen sulfate.

Molecular Properties

Compound Namedodec-1-ynoxy hydrogen sulfate
PubChem CID142735539
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Namedodec-1-ynoxy hydrogen sulfate
SMILESCCCCCCCCCCC#COOS(=O)(=O)O
InChIInChI=1S/C12H22O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18(13,14)15/h2-10H2,1H3,(H,13,14,15)
InChIKeyJBZDBCFVNJKAMI-UHFFFAOYSA-N
XLogP3.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

octadec-1-ynoxy hydrogen sulfate
CID 142735536
2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 151537077
2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
CID 142735603
2-(2-ethoxyethoxy)ethyl octadec-1-ynoxy sulfate
CID 142735551
2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
CID 122612142
henicos-8-yne
CID 22224321
sulfuric acid;tridecane
CID 91872702
carbonic acid;tetradec-7-yne
CID 90353944
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
hex-1-ynoxy 2-ethoxyethanesulfonate
CID 122612300
sodium;sulfuric acid;tetradecane
CID 170922474

Frequently Asked Questions

What is the IUPAC name of dodec-1-ynoxy hydrogen sulfate?
The IUPAC name of dodec-1-ynoxy hydrogen sulfate (CID 142735539) is dodec-1-ynoxy hydrogen sulfate.
What is the SMILES notation for dodec-1-ynoxy hydrogen sulfate?
The canonical SMILES for dodec-1-ynoxy hydrogen sulfate is CCCCCCCCCCC#COOS(=O)(=O)O.
What is the InChIKey of dodec-1-ynoxy hydrogen sulfate?
The InChIKey is JBZDBCFVNJKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18(13,14)15/h2-10H2,1H3,(H,13,14,15).
What are the key properties of dodec-1-ynoxy hydrogen sulfate?
dodec-1-ynoxy hydrogen sulfate has a molecular weight of 278.37 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-ynoxy hydrogen sulfate is sourced from PubChem (CID 142735539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).