[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate

C7H9NO5S — CID 70399489

IUPAC[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C7H9NO5S/c1-8-5-2-3-6(9)7(4-5)13-14(10,11)12/h2-4,8-9H,1H3,(H,10,11,12)
InChIKeyKMJCKBPPKQWZKU-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.62
Rot. Bonds3

About [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate

[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate (PubChem CID 70399489) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
PubChem CID70399489
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C7H9NO5S/c1-8-5-2-3-6(9)7(4-5)13-14(10,11)12/h2-4,8-9H,1H3,(H,10,11,12)
InChIKeyKMJCKBPPKQWZKU-UHFFFAOYSA-N
XLogP0.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate (CID 70399489) is [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate is CNc1ccc(O)c(OS(=O)(=O)O)c1.
What is the InChIKey of [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate?
The InChIKey is KMJCKBPPKQWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-8-5-2-3-6(9)7(4-5)13-14(10,11)12/h2-4,8-9H,1H3,(H,10,11,12).
What are the key properties of [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate?
[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate has a molecular weight of 219.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate is sourced from PubChem (CID 70399489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).