(3-ethenylphenyl) hydrogen sulfate

C8H8O4S — CID 24987667

IUPAC(3-ethenylphenyl) hydrogen sulfate
SMILESC=Cc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
InChIKeyMTJWPWXISDJJOR-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.51
Rot. Bonds3

About (3-ethenylphenyl) hydrogen sulfate

(3-ethenylphenyl) hydrogen sulfate (PubChem CID 24987667) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is (3-ethenylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-ethenylphenyl) hydrogen sulfate
PubChem CID24987667
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name(3-ethenylphenyl) hydrogen sulfate
SMILESC=Cc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
InChIKeyMTJWPWXISDJJOR-UHFFFAOYSA-N
XLogP1.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl) hydrogen sulfate?
The IUPAC name of (3-ethenylphenyl) hydrogen sulfate (CID 24987667) is (3-ethenylphenyl) hydrogen sulfate.
What is the SMILES notation for (3-ethenylphenyl) hydrogen sulfate?
The canonical SMILES for (3-ethenylphenyl) hydrogen sulfate is C=Cc1cccc(OS(=O)(=O)O)c1.
What is the InChIKey of (3-ethenylphenyl) hydrogen sulfate?
The InChIKey is MTJWPWXISDJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11).
What are the key properties of (3-ethenylphenyl) hydrogen sulfate?
(3-ethenylphenyl) hydrogen sulfate has a molecular weight of 200.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylphenyl) hydrogen sulfate is sourced from PubChem (CID 24987667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).