pent-1-en-3-yl hydrogen sulfate

C5H10O4S — CID 87155299

IUPACpent-1-en-3-yl hydrogen sulfate
SMILESC=CC(CC)OS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(4-2)9-10(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8)
InChIKeyWRPODPVWZJYVTE-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds4

About pent-1-en-3-yl hydrogen sulfate

pent-1-en-3-yl hydrogen sulfate (PubChem CID 87155299) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is pent-1-en-3-yl hydrogen sulfate.

Molecular Properties

Compound Namepent-1-en-3-yl hydrogen sulfate
PubChem CID87155299
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namepent-1-en-3-yl hydrogen sulfate
SMILESC=CC(CC)OS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(4-2)9-10(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8)
InChIKeyWRPODPVWZJYVTE-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

1-sulfooxypropane-1-sulfonic acid
CID 87984449
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
1-chloropropyl hydrogen sulfate
CID 21327629
2-dodec-1-en-3-yloxyethyl hydrogen sulfate
CID 87607745
ethane-1,2-diol;3-methoxypent-1-ene
CID 90081952
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
pent-1-en-3-yloxycarbamic acid
CID 91159745
[1-(ethylamino)-2-prop-2-enylpent-4-enyl] hydrogen sulfate
CID 138541574
ethyl-oxo-(1-sulfooxyethyl)phosphanium
CID 139581741
pent-1-en-3-yl 2-(methylamino)acetate
CID 170207067
3-(3-methylbut-2-enoxy)pent-1-ene
CID 175435022
pentan-2-yl hydrogen sulfate
CID 23335662

Frequently Asked Questions

What is the IUPAC name of pent-1-en-3-yl hydrogen sulfate?
The IUPAC name of pent-1-en-3-yl hydrogen sulfate (CID 87155299) is pent-1-en-3-yl hydrogen sulfate.
What is the SMILES notation for pent-1-en-3-yl hydrogen sulfate?
The canonical SMILES for pent-1-en-3-yl hydrogen sulfate is C=CC(CC)OS(=O)(=O)O.
What is the InChIKey of pent-1-en-3-yl hydrogen sulfate?
The InChIKey is WRPODPVWZJYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-5(4-2)9-10(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8).
What are the key properties of pent-1-en-3-yl hydrogen sulfate?
pent-1-en-3-yl 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-1-en-3-yl hydrogen sulfate is sourced from PubChem (CID 87155299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).