4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid

C13H11NO4S — CID 4141047

IUPAC4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/C=N/c2ccccc2)c1
InChIInChI=1S/C13H11NO4S/c15-13-7-6-12(19(16,17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-9,15H,(H,16,17,18)/b14-9+
InChIKeyRRAFKHOGALZCAC-NTEUORMPSA-N
MW277.30 g/mol
LogP2.39
Rot. Bonds3

About 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid

4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid (PubChem CID 4141047) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid
PubChem CID4141047
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/C=N/c2ccccc2)c1
InChIInChI=1S/C13H11NO4S/c15-13-7-6-12(19(16,17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-9,15H,(H,16,17,18)/b14-9+
InChIKeyRRAFKHOGALZCAC-NTEUORMPSA-N
XLogP2.39
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Salicylideneaniline
CID 136621
4-((2-Hydroxybenzylidene)amino)benzenesulfonamide
CID 308397
Benzenesulfonamide, 4-[[(4-hydroxyphenyl)methylene]amino]-
CID 404202
Nsc20649
CID 228059
4-(3-Hydroxy-benzylideneamino)-benzenesulfonamide
CID 405560
4-[(2-Hydroxy-3-methylphenyl)methylideneamino]benzenesulfonamide
CID 136053622
4-[2-[(2-Hydroxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 247785
4-[(4-Hydroxyphenyl)iminomethyl]benzenesulfonamide
CID 44456631
2-(((2-Mercaptophenyl)imino)methyl)phenol
CID 419209
2-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]-4-[(trifluoromethyl)sulfonyl]phenol
CID 708527
N-(4-fluorophenyl)-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide
CID 1011682
N-carbamimidoyl-4-{[(E)-(2-hydroxyphenyl)methylidene]amino}benzenesulfonamide
CID 1678707

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid (CID 4141047) is 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(/C=N/c2ccccc2)c1.
What is the InChIKey of 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid?
The InChIKey is RRAFKHOGALZCAC-NTEUORMPSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-13-7-6-12(19(16,17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-9,15H,(H,16,17,18)/b14-9+.
What are the key properties of 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid?
4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid has a molecular weight of 277.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(phenyliminomethyl)benzenesulfonic acid is sourced from PubChem (CID 4141047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).