[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate

C17H18O5S — CID 171323387

IUPAC[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
SMILESCC(C)c1c(O)cc(C=Cc2ccccc2)cc1OS(=O)(=O)O
InChIInChI=1S/C17H18O5S/c1-12(2)17-15(18)10-14(11-16(17)22-23(19,20)21)9-8-13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,19,20,21)
InChIKeyCMEARIBUQIEFFI-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.87
Rot. Bonds5

About [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate

[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate (PubChem CID 171323387) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
PubChem CID171323387
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
SMILESCC(C)c1c(O)cc(C=Cc2ccccc2)cc1OS(=O)(=O)O
InChIInChI=1S/C17H18O5S/c1-12(2)17-15(18)10-14(11-16(17)22-23(19,20)21)9-8-13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,19,20,21)
InChIKeyCMEARIBUQIEFFI-UHFFFAOYSA-N
XLogP3.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate?
The IUPAC name of [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate (CID 171323387) is [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate.
What is the SMILES notation for [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate?
The canonical SMILES for [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate is CC(C)c1c(O)cc(C=Cc2ccccc2)cc1OS(=O)(=O)O.
What is the InChIKey of [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate?
The InChIKey is CMEARIBUQIEFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12(2)17-15(18)10-14(11-16(17)22-23(19,20)21)9-8-13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,19,20,21).
What are the key properties of [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate?
[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate has a molecular weight of 334.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate is sourced from PubChem (CID 171323387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).