1-phenylbut-3-enyl hydrogen sulfate

C10H12O4S — CID 87479107

IUPAC1-phenylbut-3-enyl hydrogen sulfate
SMILESC=CCC(OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-6-10(14-15(11,12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,11,12,13)
InChIKeyOMIPWJKZYPXIEB-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.12
Rot. Bonds5

About 1-phenylbut-3-enyl hydrogen sulfate

1-phenylbut-3-enyl hydrogen sulfate (PubChem CID 87479107) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-phenylbut-3-enyl hydrogen sulfate.

Molecular Properties

Compound Name1-phenylbut-3-enyl hydrogen sulfate
PubChem CID87479107
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name1-phenylbut-3-enyl hydrogen sulfate
SMILESC=CCC(OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-6-10(14-15(11,12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,11,12,13)
InChIKeyOMIPWJKZYPXIEB-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.12
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-phenyldec-9-enyl hydrogen sulfate
CID 87475025
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
1-phenylbut-3-enyl carbamate
CID 126509930
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
CID 175100507
3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
CID 59148495
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
[hydroxy(phenyl)methyl] hydrogen sulfate
CID 157469459
[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate
CID 174465071
2-(1-phenylbut-3-enoxy)isoindole-1,3-dione
CID 23251030
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
CID 10779896
CID 10779896

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-enyl hydrogen sulfate?
The IUPAC name of 1-phenylbut-3-enyl hydrogen sulfate (CID 87479107) is 1-phenylbut-3-enyl hydrogen sulfate.
What is the SMILES notation for 1-phenylbut-3-enyl hydrogen sulfate?
The canonical SMILES for 1-phenylbut-3-enyl hydrogen sulfate is C=CCC(OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-enyl hydrogen sulfate?
The InChIKey is OMIPWJKZYPXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-6-10(14-15(11,12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,11,12,13).
What are the key properties of 1-phenylbut-3-enyl hydrogen sulfate?
1-phenylbut-3-enyl hydrogen sulfate has a molecular weight of 228.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-enyl hydrogen sulfate is sourced from PubChem (CID 87479107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).