methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate

C15H13NO7S — CID 7963220

IUPACmethyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO7S/c1-22-15(17)10-4-3-5-11(8-10)23-14-7-6-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3
InChIKeyQXPBAHRNHRZTHG-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate

methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate (PubChem CID 7963220) has the molecular formula C15H13NO7S and a molecular weight of 351.34 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
PubChem CID7963220
Molecular FormulaC15H13NO7S
Molecular Weight351.34 g/mol
Exact Mass351.04
IUPAC Namemethyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO7S/c1-22-15(17)10-4-3-5-11(8-10)23-14-7-6-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3
InChIKeyQXPBAHRNHRZTHG-UHFFFAOYSA-N
XLogP2.58
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate 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

methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
methyl 3-methylsulfonylbenzoate
CID 6432252
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The IUPAC name of methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate (CID 7963220) is methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate is COC(=O)c1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The InChIKey is QXPBAHRNHRZTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S/c1-22-15(17)10-4-3-5-11(8-10)23-14-7-6-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate has a molecular weight of 351.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate is sourced from PubChem (CID 7963220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).