pent-2-enyl hydrogen sulfate

C5H10O4S — CID 151367529

IUPACpent-2-enyl hydrogen sulfate
SMILESCCC=CCOS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-4-5-9-10(6,7)8/h3-4H,2,5H2,1H3,(H,6,7,8)
InChIKeyOPSVTSLZHFCGJW-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds4

About pent-2-enyl hydrogen sulfate

pent-2-enyl hydrogen sulfate (PubChem CID 151367529) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is pent-2-enyl hydrogen sulfate.

Molecular Properties

Compound Namepent-2-enyl hydrogen sulfate
PubChem CID151367529
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namepent-2-enyl hydrogen sulfate
SMILESCCC=CCOS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-2-3-4-5-9-10(6,7)8/h3-4H,2,5H2,1H3,(H,6,7,8)
InChIKeyOPSVTSLZHFCGJW-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-sulfooxybut-2-enyl hydrogen sulfate
CID 118676387
[(Z)-oct-5-enyl] hydrogen sulfate
CID 10058896
ethyl hydrogen sulfate
CID 6004
CID 87404163
CID 87404163
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
CID 139263700
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
1-methoxypent-2-ene
CID 551185
propyl hydrogen sulfate;hydrate
CID 88639002
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
CID 173432224
CID 173432224
[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate
CID 131837833

Frequently Asked Questions

What is the IUPAC name of pent-2-enyl hydrogen sulfate?
The IUPAC name of pent-2-enyl hydrogen sulfate (CID 151367529) is pent-2-enyl hydrogen sulfate.
What is the SMILES notation for pent-2-enyl hydrogen sulfate?
The canonical SMILES for pent-2-enyl hydrogen sulfate is CCC=CCOS(=O)(=O)O.
What is the InChIKey of pent-2-enyl hydrogen sulfate?
The InChIKey is OPSVTSLZHFCGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-2-3-4-5-9-10(6,7)8/h3-4H,2,5H2,1H3,(H,6,7,8).
What are the key properties of pent-2-enyl hydrogen sulfate?
pent-2-enyl hydrogen sulfate has a molecular weight of 166.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enyl hydrogen sulfate is sourced from PubChem (CID 151367529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).