4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid

C15H15NO2S — CID 166990725

IUPAC4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid
SMILESC/C(=N\c1ccccc1C)c1ccc(S(=O)O)cc1
InChIInChI=1S/C15H15NO2S/c1-11-5-3-4-6-15(11)16-12(2)13-7-9-14(10-8-13)19(17)18/h3-10H,1-2H3,(H,17,18)/b16-12+
InChIKeyTXAZRSPRDGQINM-FOWTUZBSSA-N
MW273.36 g/mol
LogP3.72
Rot. Bonds3

About 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid

4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid (PubChem CID 166990725) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid
PubChem CID166990725
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid
SMILESC/C(=N\c1ccccc1C)c1ccc(S(=O)O)cc1
InChIInChI=1S/C15H15NO2S/c1-11-5-3-4-6-15(11)16-12(2)13-7-9-14(10-8-13)19(17)18/h3-10H,1-2H3,(H,17,18)/b16-12+
InChIKeyTXAZRSPRDGQINM-FOWTUZBSSA-N
XLogP3.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid?
The IUPAC name of 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid (CID 166990725) is 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid.
What is the SMILES notation for 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid?
The canonical SMILES for 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid is C/C(=N\c1ccccc1C)c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid?
The InChIKey is TXAZRSPRDGQINM-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-5-3-4-6-15(11)16-12(2)13-7-9-14(10-8-13)19(17)18/h3-10H,1-2H3,(H,17,18)/b16-12+.
What are the key properties of 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid?
4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid has a molecular weight of 273.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid is sourced from PubChem (CID 166990725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).