2-(4-aminophenyl)-2-hydroxyethanesulfonic acid

C8H11NO4S — CID 90749337

IUPAC2-(4-aminophenyl)-2-hydroxyethanesulfonic acid
SMILESNc1ccc(C(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4,8,10H,5,9H2,(H,11,12,13)
InChIKeyRCGLQPVGGXJXBR-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.19
Rot. Bonds3

About 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid

2-(4-aminophenyl)-2-hydroxyethanesulfonic acid (PubChem CID 90749337) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-hydroxyethanesulfonic acid
PubChem CID90749337
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-(4-aminophenyl)-2-hydroxyethanesulfonic acid
SMILESNc1ccc(C(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4,8,10H,5,9H2,(H,11,12,13)
InChIKeyRCGLQPVGGXJXBR-UHFFFAOYSA-N
XLogP0.19
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-aminophenyl)-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid (CID 90749337) is 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid is Nc1ccc(C(O)CS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid?
The InChIKey is RCGLQPVGGXJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4,8,10H,5,9H2,(H,11,12,13).
What are the key properties of 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid?
2-(4-aminophenyl)-2-hydroxyethanesulfonic acid has a molecular weight of 217.25 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 90749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).