(4-methylphenyl) hydrogen sulfate

C7H8O4S — CID 4615423

IUPAC(4-methylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyWGNAKZGUSRVWRH-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.18
Rot. Bonds2

About (4-methylphenyl) hydrogen sulfate

(4-methylphenyl) hydrogen sulfate (PubChem CID 4615423) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is (4-methylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-methylphenyl) hydrogen sulfate
PubChem CID4615423
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name(4-methylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyWGNAKZGUSRVWRH-UHFFFAOYSA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.18
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 (4-methylphenyl) hydrogen sulfate?
The IUPAC name of (4-methylphenyl) hydrogen sulfate (CID 4615423) is (4-methylphenyl) hydrogen sulfate.
What is the SMILES notation for (4-methylphenyl) hydrogen sulfate?
The canonical SMILES for (4-methylphenyl) hydrogen sulfate is Cc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of (4-methylphenyl) hydrogen sulfate?
The InChIKey is WGNAKZGUSRVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of (4-methylphenyl) hydrogen sulfate?
(4-methylphenyl) hydrogen sulfate has a molecular weight of 188.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) hydrogen sulfate is sourced from PubChem (CID 4615423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).