octadec-1-ynoxy hydrogen sulfate

C18H34O5S — CID 142735536

IUPACoctadec-1-ynoxy hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC#COOS(=O)(=O)O
InChIInChI=1S/C18H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-24(19,20)21/h2-16H2,1H3,(H,19,20,21)
InChIKeyFKAHAHZFLRXDOX-UHFFFAOYSA-N
MW362.53 g/mol
LogP5.57
Rot. Bonds16

About octadec-1-ynoxy hydrogen sulfate

octadec-1-ynoxy hydrogen sulfate (PubChem CID 142735536) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is octadec-1-ynoxy hydrogen sulfate.

Molecular Properties

Compound Nameoctadec-1-ynoxy hydrogen sulfate
PubChem CID142735536
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Nameoctadec-1-ynoxy hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC#COOS(=O)(=O)O
InChIInChI=1S/C18H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-24(19,20)21/h2-16H2,1H3,(H,19,20,21)
InChIKeyFKAHAHZFLRXDOX-UHFFFAOYSA-N
XLogP5.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 55.57
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

dodec-1-ynoxy hydrogen sulfate
CID 142735539
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 octadec-1-ynoxy hydrogen sulfate?
The IUPAC name of octadec-1-ynoxy hydrogen sulfate (CID 142735536) is octadec-1-ynoxy hydrogen sulfate.
What is the SMILES notation for octadec-1-ynoxy hydrogen sulfate?
The canonical SMILES for octadec-1-ynoxy hydrogen sulfate is CCCCCCCCCCCCCCCCC#COOS(=O)(=O)O.
What is the InChIKey of octadec-1-ynoxy hydrogen sulfate?
The InChIKey is FKAHAHZFLRXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-24(19,20)21/h2-16H2,1H3,(H,19,20,21).
What are the key properties of octadec-1-ynoxy hydrogen sulfate?
octadec-1-ynoxy hydrogen sulfate has a molecular weight of 362.53 g/mol, XLogP of 5.57, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-ynoxy hydrogen sulfate is sourced from PubChem (CID 142735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).