2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol

C14H12N2O5S — CID 135855366

IUPAC2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
SMILESCS(=O)(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C14H12N2O5S/c1-22(20,21)13-4-2-3-11(8-13)15-9-10-7-12(16(18)19)5-6-14(10)17/h2-9,17H,1H3/b15-9+
InChIKeyPXPGLAYJFWWIAJ-OQLLNIDSSA-N
MW320.33 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol

2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol (PubChem CID 135855366) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
PubChem CID135855366
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
SMILESCS(=O)(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C14H12N2O5S/c1-22(20,21)13-4-2-3-11(8-13)15-9-10-7-12(16(18)19)5-6-14(10)17/h2-9,17H,1H3/b15-9+
InChIKeyPXPGLAYJFWWIAJ-OQLLNIDSSA-N
XLogP2.45
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-[(3-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135595201
4-methoxy-2-[(3-methylsulfonylphenyl)iminomethyl]phenol
CID 135855363
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135596128
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
CID 3094369
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol (CID 135855366) is 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol is CS(=O)(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol?
The InChIKey is PXPGLAYJFWWIAJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-22(20,21)13-4-2-3-11(8-13)15-9-10-7-12(16(18)19)5-6-14(10)17/h2-9,17H,1H3/b15-9+.
What are the key properties of 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol?
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol has a molecular weight of 320.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135855366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).