hydrogen sulfate;(4-hydroxyphenyl)-methylazanium

C7H11NO5S — CID 11379031

IUPAChydrogen sulfate;(4-hydroxyphenyl)-methylazanium
SMILESC[NH2+]c1ccc(O)cc1.O=S(=O)([O-])O
InChIInChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2-5,8-9H,1H3;(H2,1,2,3,4)
InChIKeyOHYPPUOVSUINHM-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.78
Rot. Bonds1

About hydrogen sulfate;(4-hydroxyphenyl)-methylazanium

hydrogen sulfate;(4-hydroxyphenyl)-methylazanium (PubChem CID 11379031) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is hydrogen sulfate;(4-hydroxyphenyl)-methylazanium.

Molecular Properties

Compound Namehydrogen sulfate;(4-hydroxyphenyl)-methylazanium
PubChem CID11379031
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Namehydrogen sulfate;(4-hydroxyphenyl)-methylazanium
SMILESC[NH2+]c1ccc(O)cc1.O=S(=O)([O-])O
InChIInChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2-5,8-9H,1H3;(H2,1,2,3,4)
InChIKeyOHYPPUOVSUINHM-UHFFFAOYSA-N
XLogP-0.78
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;(4-hydroxyphenyl)-methylazanium?
The IUPAC name of hydrogen sulfate;(4-hydroxyphenyl)-methylazanium (CID 11379031) is hydrogen sulfate;(4-hydroxyphenyl)-methylazanium.
What is the SMILES notation for hydrogen sulfate;(4-hydroxyphenyl)-methylazanium?
The canonical SMILES for hydrogen sulfate;(4-hydroxyphenyl)-methylazanium is C[NH2+]c1ccc(O)cc1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;(4-hydroxyphenyl)-methylazanium?
The InChIKey is OHYPPUOVSUINHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2-5,8-9H,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;(4-hydroxyphenyl)-methylazanium?
hydrogen sulfate;(4-hydroxyphenyl)-methylazanium has a molecular weight of 221.23 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;(4-hydroxyphenyl)-methylazanium is sourced from PubChem (CID 11379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).