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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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).