sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate

C8H11NO7S2 — CID 174961819

IUPACsulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate
SMILESNc1ccc(C(CO)S(=O)(=O)OS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO7S2/c9-7-3-1-6(2-4-7)8(5-10)17(11,12)16-18(13,14)15/h1-4,8,10H,5,9H2,(H,13,14,15)
InChIKeyHVBWXLQEKXFRMJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.55
Rot. Bonds5

About sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate

sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate (PubChem CID 174961819) has the molecular formula C8H11NO7S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate.

Molecular Properties

Compound Namesulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate
PubChem CID174961819
Molecular FormulaC8H11NO7S2
Molecular Weight297.31 g/mol
Exact Mass297.00
IUPAC Namesulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate
SMILESNc1ccc(C(CO)S(=O)(=O)OS(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO7S2/c9-7-3-1-6(2-4-7)8(5-10)17(11,12)16-18(13,14)15/h1-4,8,10H,5,9H2,(H,13,14,15)
InChIKeyHVBWXLQEKXFRMJ-UHFFFAOYSA-N
XLogP-0.55
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-(4-aminophenyl)propan-1-ol
CID 131676348
1-(4-aminophenyl)ethyl hydrogen sulfate
CID 174714190
4-aminobenzenesulfonic acid;propane-1,2,3-triol
CID 174922151
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol
CID 102550068
[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
CID 137333878
(3R)-3-amino-3-(4-aminophenyl)propan-1-ol
CID 25417365
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
CID 174920568
4-aminobenzenesulfonic acid;copper
CID 174792931
1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549968
1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
CID 102550401

Frequently Asked Questions

What is the IUPAC name of sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate?
The IUPAC name of sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate (CID 174961819) is sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate.
What is the SMILES notation for sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate?
The canonical SMILES for sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate is Nc1ccc(C(CO)S(=O)(=O)OS(=O)(=O)O)cc1.
What is the InChIKey of sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate?
The InChIKey is HVBWXLQEKXFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S2/c9-7-3-1-6(2-4-7)8(5-10)17(11,12)16-18(13,14)15/h1-4,8,10H,5,9H2,(H,13,14,15).
What are the key properties of sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate?
sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate has a molecular weight of 297.31 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 1-(4-aminophenyl)-2-hydroxyethanesulfonate is sourced from PubChem (CID 174961819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).