hydroxy hydrogen sulfate;penta-1,4-diene

C5H10O5S — CID 174393320

IUPAChydroxy hydrogen sulfate;penta-1,4-diene
SMILESC=CCC=C.O=S(=O)(O)OO
InChIInChI=1S/C5H8.H2O5S/c1-3-5-4-2;1-5-6(2,3)4/h3-4H,1-2,5H2;1H,(H,2,3,4)
InChIKeyFKQJETHIHRBDSF-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.03
Rot. Bonds3

About hydroxy hydrogen sulfate;penta-1,4-diene

hydroxy hydrogen sulfate;penta-1,4-diene (PubChem CID 174393320) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is hydroxy hydrogen sulfate;penta-1,4-diene.

Molecular Properties

Compound Namehydroxy hydrogen sulfate;penta-1,4-diene
PubChem CID174393320
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Namehydroxy hydrogen sulfate;penta-1,4-diene
SMILESC=CCC=C.O=S(=O)(O)OO
InChIInChI=1S/C5H8.H2O5S/c1-3-5-4-2;1-5-6(2,3)4/h3-4H,1-2,5H2;1H,(H,2,3,4)
InChIKeyFKQJETHIHRBDSF-UHFFFAOYSA-N
XLogP1.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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'}

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Related Compounds

sodium;formaldehyde;hydride;hydroxy hydrogen sulfate
CID 173280993
hydrogen peroxide;hydroxy hydrogen sulfate;hydrate
CID 158756435
azane;hydrogen peroxide;hydroxy hydrogen sulfate
CID 173220225
hydrogen peroxide;hydroxy hydrogen sulfate;sulfuric acid
CID 158735820
CID 87404163
CID 87404163
potassium;hydride;hydroxy hydrogen sulfate;selane
CID 174900610
azane;hydroxy hydrogen sulfate;2-methylprop-1-ene
CID 174737556
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
phosphane;prop-2-ene-1-sulfonic acid
CID 87475193
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
prop-1-ene;sulfo hydrogen sulfate
CID 158163736

Frequently Asked Questions

What is the IUPAC name of hydroxy hydrogen sulfate;penta-1,4-diene?
The IUPAC name of hydroxy hydrogen sulfate;penta-1,4-diene (CID 174393320) is hydroxy hydrogen sulfate;penta-1,4-diene.
What is the SMILES notation for hydroxy hydrogen sulfate;penta-1,4-diene?
The canonical SMILES for hydroxy hydrogen sulfate;penta-1,4-diene is C=CCC=C.O=S(=O)(O)OO.
What is the InChIKey of hydroxy hydrogen sulfate;penta-1,4-diene?
The InChIKey is FKQJETHIHRBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.H2O5S/c1-3-5-4-2;1-5-6(2,3)4/h3-4H,1-2,5H2;1H,(H,2,3,4).
What are the key properties of hydroxy hydrogen sulfate;penta-1,4-diene?
hydroxy hydrogen sulfate;penta-1,4-diene has a molecular weight of 182.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy hydrogen sulfate;penta-1,4-diene is sourced from PubChem (CID 174393320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).