2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol

C15H14N2O6S — CID 161415389

IUPAC2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol
SMILESCOc1ccc(S(=O)(=O)CN=Cc2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-23-12-5-7-13(8-6-12)24(21,22)10-16-9-11-3-2-4-14(15(11)18)17(19)20/h2-9,18H,10H2,1H3
InChIKeyHKQBURUEXXYECA-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.16
Rot. Bonds6

About 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol

2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol (PubChem CID 161415389) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol
PubChem CID161415389
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol
SMILESCOc1ccc(S(=O)(=O)CN=Cc2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-23-12-5-7-13(8-6-12)24(21,22)10-16-9-11-3-2-4-14(15(11)18)17(19)20/h2-9,18H,10H2,1H3
InChIKeyHKQBURUEXXYECA-UHFFFAOYSA-N
XLogP2.16
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
CID 139095452
2-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136878215
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol (CID 161415389) is 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol is COc1ccc(S(=O)(=O)CN=Cc2cccc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol?
The InChIKey is HKQBURUEXXYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-23-12-5-7-13(8-6-12)24(21,22)10-16-9-11-3-2-4-14(15(11)18)17(19)20/h2-9,18H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol?
2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol has a molecular weight of 350.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol is sourced from PubChem (CID 161415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).