(2-methoxyphenyl) hydrogen sulfate

C7H8O5S — CID 22473

IUPAC(2-methoxyphenyl) hydrogen sulfate
SMILESCOc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyAQTYXAPIHMXAAV-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.88
Rot. Bonds3

About (2-methoxyphenyl) hydrogen sulfate

(2-methoxyphenyl) hydrogen sulfate (PubChem CID 22473) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is (2-methoxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-methoxyphenyl) hydrogen sulfate
PubChem CID22473
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name(2-methoxyphenyl) hydrogen sulfate
SMILESCOc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyAQTYXAPIHMXAAV-UHFFFAOYSA-N
XLogP0.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-methoxyphenyl) hydrogen sulfate?
The IUPAC name of (2-methoxyphenyl) hydrogen sulfate (CID 22473) is (2-methoxyphenyl) hydrogen sulfate.
What is the SMILES notation for (2-methoxyphenyl) hydrogen sulfate?
The canonical SMILES for (2-methoxyphenyl) hydrogen sulfate is COc1ccccc1OS(=O)(=O)O.
What is the InChIKey of (2-methoxyphenyl) hydrogen sulfate?
The InChIKey is AQTYXAPIHMXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of (2-methoxyphenyl) hydrogen sulfate?
(2-methoxyphenyl) hydrogen sulfate has a molecular weight of 204.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) hydrogen sulfate is sourced from PubChem (CID 22473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).