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

C15H13NO7S — CID 9280990

IUPACmethyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO7S/c1-22-15(17)10-3-5-11(6-4-10)23-14-8-7-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3
InChIKeyNRSFHQHGKPRRKE-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.58
Rot. Bonds5

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

methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate (PubChem CID 9280990) has the molecular formula C15H13NO7S and a molecular weight of 351.34 g/mol. Its IUPAC name is methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
PubChem CID9280990
Molecular FormulaC15H13NO7S
Molecular Weight351.34 g/mol
Exact Mass351.04
IUPAC Namemethyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO7S/c1-22-15(17)10-3-5-11(6-4-10)23-14-8-7-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3
InChIKeyNRSFHQHGKPRRKE-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'}

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Related Compounds

methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
CID 18230381
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The IUPAC name of methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate (CID 9280990) is methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
The InChIKey is NRSFHQHGKPRRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S/c1-22-15(17)10-3-5-11(6-4-10)23-14-8-7-12(24(2,20)21)9-13(14)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate?
methyl 4-(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 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate is sourced from PubChem (CID 9280990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).