[4-(2-phenylethenyl)phenyl] hydrogen sulfate

C14H12O4S — CID 175093290

IUPAC[4-(2-phenylethenyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-19(16,17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,15,16,17)
InChIKeyFSWYGLLURRJFJI-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.04
Rot. Bonds4

About [4-(2-phenylethenyl)phenyl] hydrogen sulfate

[4-(2-phenylethenyl)phenyl] hydrogen sulfate (PubChem CID 175093290) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is [4-(2-phenylethenyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(2-phenylethenyl)phenyl] hydrogen sulfate
PubChem CID175093290
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name[4-(2-phenylethenyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c15-19(16,17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,15,16,17)
InChIKeyFSWYGLLURRJFJI-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
CID 54608658
stilbene;sulfuric acid
CID 67612140
(4-benzylphenyl) hydrogen sulfate
CID 102532776
(4-phenoxyphenyl) 2-phenylethenesulfonate
CID 4208606
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
CID 131834450
[4-[(E)-2-phenylethenyl]phenoxy]boronic acid
CID 139821180
phenyl (E)-2-(4-fluorophenyl)ethenesulfonate
CID 87461521
[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
CID 171323387
CID 56982429
CID 56982429

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethenyl)phenyl] hydrogen sulfate?
The IUPAC name of [4-(2-phenylethenyl)phenyl] hydrogen sulfate (CID 175093290) is [4-(2-phenylethenyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [4-(2-phenylethenyl)phenyl] hydrogen sulfate?
The canonical SMILES for [4-(2-phenylethenyl)phenyl] hydrogen sulfate is O=S(=O)(O)Oc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylethenyl)phenyl] hydrogen sulfate?
The InChIKey is FSWYGLLURRJFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-19(16,17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,15,16,17).
What are the key properties of [4-(2-phenylethenyl)phenyl] hydrogen sulfate?
[4-(2-phenylethenyl)phenyl] hydrogen sulfate has a molecular weight of 276.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethenyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 175093290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).