2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid

C15H13NO4S — CID 70919615

IUPAC2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid
SMILESCc1ccc(C=NS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-11-6-8-12(9-7-11)10-16-21(19,20)14-5-3-2-4-13(14)15(17)18/h2-10H,1H3,(H,17,18)
InChIKeyTWHQDUKDWPKJLY-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.50
Rot. Bonds4

About 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid

2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid (PubChem CID 70919615) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid
PubChem CID70919615
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid
SMILESCc1ccc(C=NS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-11-6-8-12(9-7-11)10-16-21(19,20)14-5-3-2-4-13(14)15(17)18/h2-10H,1H3,(H,17,18)
InChIKeyTWHQDUKDWPKJLY-UHFFFAOYSA-N
XLogP2.50
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid?
The IUPAC name of 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid (CID 70919615) is 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid is Cc1ccc(C=NS(=O)(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid?
The InChIKey is TWHQDUKDWPKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-11-6-8-12(9-7-11)10-16-21(19,20)14-5-3-2-4-13(14)15(17)18/h2-10H,1H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid?
2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylideneamino]sulfonylbenzoic acid is sourced from PubChem (CID 70919615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).