4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid

C8H13NO5S — CID 11413666

IUPAC4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid
SMILESNCC(O)c1ccc(O)cc1.O=S(O)O
InChIInChI=1S/C8H11NO2.H2O3S/c9-5-8(11)6-1-3-7(10)4-2-6;1-4(2)3/h1-4,8,10-11H,5,9H2;(H2,1,2,3)
InChIKeyRIRUGLKHLRTGPS-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.07
Rot. Bonds2

About 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid

4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid (PubChem CID 11413666) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid.

Molecular Properties

Compound Name4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid
PubChem CID11413666
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid
SMILESNCC(O)c1ccc(O)cc1.O=S(O)O
InChIInChI=1S/C8H11NO2.H2O3S/c9-5-8(11)6-1-3-7(10)4-2-6;1-4(2)3/h1-4,8,10-11H,5,9H2;(H2,1,2,3)
InChIKeyRIRUGLKHLRTGPS-UHFFFAOYSA-N
XLogP0.07
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-1-hydroxyethyl)phenol;hydrogen sulfite
CID 25267770
5-(2-amino-1-hydroxyethyl)benzene-1,3-diol
CID 12534519
2-amino-1-[4-(1-hydroxyethyl)phenyl]ethanol
CID 117278888
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
benzene-1,4-diol;formaldehyde;sulfurous acid
CID 70629273
4-[(1S)-2-chloro-1-hydroxyethyl]phenol
CID 93341607
(1S)-2-amino-1-(4-ethylphenyl)ethanol
CID 42182576
2-amino-1-phenylethanol;ethane
CID 91425169
[4-[(1R)-2-amino-1-hydroxyethyl]phenyl]carbamic acid
CID 146189274
4-[3-(aminomethyl)-5-hydroxy-5-(4-hydroxyphenyl)pentyl]phenol
CID 174651155
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
2-(2-amino-1-hydroxyethyl)-5-hydroxybenzaldehyde
CID 82408568

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid?
The IUPAC name of 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid (CID 11413666) is 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid.
What is the SMILES notation for 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid?
The canonical SMILES for 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid is NCC(O)c1ccc(O)cc1.O=S(O)O.
What is the InChIKey of 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid?
The InChIKey is RIRUGLKHLRTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.H2O3S/c9-5-8(11)6-1-3-7(10)4-2-6;1-4(2)3/h1-4,8,10-11H,5,9H2;(H2,1,2,3).
What are the key properties of 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid?
4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid has a molecular weight of 235.26 g/mol, XLogP of 0.07, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-hydroxyethyl)phenol;sulfurous acid is sourced from PubChem (CID 11413666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).