(4-methoxyphenyl) hydrogen sulfate

C7H8O5S — CID 14199589

IUPAC(4-methoxyphenyl) hydrogen sulfate
SMILESCOc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyIGTMFIJOUADBDC-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.88
Rot. Bonds3

About (4-methoxyphenyl) hydrogen sulfate

(4-methoxyphenyl) hydrogen sulfate (PubChem CID 14199589) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is (4-methoxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-methoxyphenyl) hydrogen sulfate
PubChem CID14199589
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name(4-methoxyphenyl) hydrogen sulfate
SMILESCOc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyIGTMFIJOUADBDC-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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Related Compounds

4-Methoxyphenol
CID 9015
Anisole
CID 7519
1,4-Dimethoxybenzene
CID 9016
p-Methoxyphenetole
CID 78760
1,4-Diethoxybenzene
CID 67150
Benzene, 1-methoxy-4-phenoxy-
CID 74253
(4-Methoxyphenyl)boronic acid
CID 201262
2-Methoxyphenylboronic acid
CID 2733958
(3-Methoxyphenyl)boronic acid
CID 2734370
o-Methoxyphenyl sulfate
CID 22473
Benzene, 1-butoxy-4-methoxy-
CID 140754
1,4-Dibutoxybenzene
CID 66911

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) hydrogen sulfate?
The IUPAC name of (4-methoxyphenyl) hydrogen sulfate (CID 14199589) is (4-methoxyphenyl) hydrogen sulfate.
What is the SMILES notation for (4-methoxyphenyl) hydrogen sulfate?
The canonical SMILES for (4-methoxyphenyl) hydrogen sulfate is COc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of (4-methoxyphenyl) hydrogen sulfate?
The InChIKey is IGTMFIJOUADBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of (4-methoxyphenyl) hydrogen sulfate?
(4-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 (4-methoxyphenyl) hydrogen sulfate is sourced from PubChem (CID 14199589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).