3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid

C14H13NO4S — CID 139241232

IUPAC3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/C=N/Cc2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c16-14-7-6-13(20(17,18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H,17,18,19)/b15-10+
InChIKeyLNCZAFAVGMEYJA-XNTDXEJSSA-N
MW291.33 g/mol
LogP2.26
Rot. Bonds4

About 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid

3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid (PubChem CID 139241232) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid
PubChem CID139241232
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/C=N/Cc2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c16-14-7-6-13(20(17,18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H,17,18,19)/b15-10+
InChIKeyLNCZAFAVGMEYJA-XNTDXEJSSA-N
XLogP2.26
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.26
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

2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
CID 87885081
CID 87885081
2-[(3-chlorophenyl)methyliminomethyl]phenol
CID 135629536
2-[(4-morpholin-4-ylsulfonylphenyl)methyliminomethyl]phenol
CID 135817986
2-(benzyliminomethyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenol
CID 136947963
N,N-diethyl-4-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 135818045
sodium;hydride;4-hydroxy-3-(pyridin-4-yliminomethyl)benzenesulfonic acid
CID 174574103
2-[(4-methylphenyl)methyliminomethyl]phenol
CID 135657309
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829043
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214

Frequently Asked Questions

What is the IUPAC name of 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid (CID 139241232) is 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(/C=N/Cc2ccccc2)c1.
What is the InChIKey of 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid?
The InChIKey is LNCZAFAVGMEYJA-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14-7-6-13(20(17,18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H,17,18,19)/b15-10+.
What are the key properties of 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid?
3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid has a molecular weight of 291.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 139241232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).