4-sulfooxybut-2-enyl hydrogen sulfate

C4H8O8S2 — CID 118676387

IUPAC4-sulfooxybut-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OCC=CCOS(=O)(=O)O
InChIInChI=1S/C4H8O8S2/c5-13(6,7)11-3-1-2-4-12-14(8,9)10/h1-2H,3-4H2,(H,5,6,7)(H,8,9,10)
InChIKeyMXXXINTYIFHHCM-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.82
Rot. Bonds6

About 4-sulfooxybut-2-enyl hydrogen sulfate

4-sulfooxybut-2-enyl hydrogen sulfate (PubChem CID 118676387) has the molecular formula C4H8O8S2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-sulfooxybut-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name4-sulfooxybut-2-enyl hydrogen sulfate
PubChem CID118676387
Molecular FormulaC4H8O8S2
Molecular Weight248.23 g/mol
Exact Mass247.97
IUPAC Name4-sulfooxybut-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OCC=CCOS(=O)(=O)O
InChIInChI=1S/C4H8O8S2/c5-13(6,7)11-3-1-2-4-12-14(8,9)10/h1-2H,3-4H2,(H,5,6,7)(H,8,9,10)
InChIKeyMXXXINTYIFHHCM-UHFFFAOYSA-N
XLogP-0.82
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
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

pent-2-enyl hydrogen sulfate
CID 151367529
CID 87404163
CID 87404163
[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
CID 139263700
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate
CID 131837833
2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate
CID 87097573
4-ethenylsulfonyloxybut-2-enyl ethenesulfonate
CID 123832302
ethyl hydrogen sulfate
CID 6004
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
propyl hydrogen sulfate;hydrate
CID 88639002

Frequently Asked Questions

What is the IUPAC name of 4-sulfooxybut-2-enyl hydrogen sulfate?
The IUPAC name of 4-sulfooxybut-2-enyl hydrogen sulfate (CID 118676387) is 4-sulfooxybut-2-enyl hydrogen sulfate.
What is the SMILES notation for 4-sulfooxybut-2-enyl hydrogen sulfate?
The canonical SMILES for 4-sulfooxybut-2-enyl hydrogen sulfate is O=S(=O)(O)OCC=CCOS(=O)(=O)O.
What is the InChIKey of 4-sulfooxybut-2-enyl hydrogen sulfate?
The InChIKey is MXXXINTYIFHHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O8S2/c5-13(6,7)11-3-1-2-4-12-14(8,9)10/h1-2H,3-4H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 4-sulfooxybut-2-enyl hydrogen sulfate?
4-sulfooxybut-2-enyl hydrogen sulfate has a molecular weight of 248.23 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfooxybut-2-enyl hydrogen sulfate is sourced from PubChem (CID 118676387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).