[4-(dimethylamino)phenyl] hydrogen sulfate

C8H11NO4S — CID 15164822

IUPAC[4-(dimethylamino)phenyl] hydrogen sulfate
SMILESCN(C)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO4S/c1-9(2)7-3-5-8(6-4-7)13-14(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyUURFQNLSWMKEEN-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.93
Rot. Bonds3

About [4-(dimethylamino)phenyl] hydrogen sulfate

[4-(dimethylamino)phenyl] hydrogen sulfate (PubChem CID 15164822) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl] hydrogen sulfate
PubChem CID15164822
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name[4-(dimethylamino)phenyl] hydrogen sulfate
SMILESCN(C)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO4S/c1-9(2)7-3-5-8(6-4-7)13-14(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyUURFQNLSWMKEEN-UHFFFAOYSA-N
XLogP0.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.93
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 [4-(dimethylamino)phenyl] hydrogen sulfate?
The IUPAC name of [4-(dimethylamino)phenyl] hydrogen sulfate (CID 15164822) is [4-(dimethylamino)phenyl] hydrogen sulfate.
What is the SMILES notation for [4-(dimethylamino)phenyl] hydrogen sulfate?
The canonical SMILES for [4-(dimethylamino)phenyl] hydrogen sulfate is CN(C)c1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl] hydrogen sulfate?
The InChIKey is UURFQNLSWMKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-9(2)7-3-5-8(6-4-7)13-14(10,11)12/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of [4-(dimethylamino)phenyl] hydrogen sulfate?
[4-(dimethylamino)phenyl] hydrogen sulfate has a molecular weight of 217.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl] hydrogen sulfate is sourced from PubChem (CID 15164822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).