4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid

C8H15NO11S2 — CID 67900579

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
SMILESNC[C@H](O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C8H11NO3.2H2O4S/c9-4-8(12)5-1-2-6(10)7(11)3-5;2*1-5(2,3)4/h1-3,8,10-12H,4,9H2;2*(H2,1,2,3,4)/t8-;;/m0../s1
InChIKeyWPANYKFXTGAHDM-JZGIKJSDSA-N
MW365.34 g/mol
LogP-1.22
Rot. Bonds2

About 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid (PubChem CID 67900579) has the molecular formula C8H15NO11S2 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
PubChem CID67900579
Molecular FormulaC8H15NO11S2
Molecular Weight365.34 g/mol
Exact Mass365.01
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
SMILESNC[C@H](O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C8H11NO3.2H2O4S/c9-4-8(12)5-1-2-6(10)7(11)3-5;2*1-5(2,3)4/h1-3,8,10-12H,4,9H2;2*(H2,1,2,3,4)/t8-;;/m0../s1
InChIKeyWPANYKFXTGAHDM-JZGIKJSDSA-N
XLogP-1.22
TPSA235.91 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 25127519
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
CID 154731044
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
CID 23516386
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 70477919
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
5-[(1S)-2-amino-1-hydroxyethyl]-2-methylbenzenesulfonamide
CID 22852735
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
5-[(1R)-2-amino-1-hydroxyethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22852732

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid (CID 67900579) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid is NC[C@H](O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid?
The InChIKey is WPANYKFXTGAHDM-JZGIKJSDSA-N. The full InChI is InChI=1S/C8H11NO3.2H2O4S/c9-4-8(12)5-1-2-6(10)7(11)3-5;2*1-5(2,3)4/h1-3,8,10-12H,4,9H2;2*(H2,1,2,3,4)/t8-;;/m0../s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid?
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid has a molecular weight of 365.34 g/mol, XLogP of -1.22, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid is sourced from PubChem (CID 67900579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).