methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate

C16H9F6NO7S — CID 20519122

IUPACmethyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9F6NO7S/c1-29-14(24)10-6-8(2-4-12(10)23(25)26)30-13-5-3-9(7-11(13)15(17,18)19)31(27,28)16(20,21)22/h2-7H,1H3
InChIKeyVRNJXUPRXBSWAO-UHFFFAOYSA-N
MW473.30 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate

methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate (PubChem CID 20519122) has the molecular formula C16H9F6NO7S and a molecular weight of 473.30 g/mol. Its IUPAC name is methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
PubChem CID20519122
Molecular FormulaC16H9F6NO7S
Molecular Weight473.30 g/mol
Exact Mass473.00
IUPAC Namemethyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9F6NO7S/c1-29-14(24)10-6-8(2-4-12(10)23(25)26)30-13-5-3-9(7-11(13)15(17,18)19)31(27,28)16(20,21)22/h2-7H,1H3
InChIKeyVRNJXUPRXBSWAO-UHFFFAOYSA-N
XLogP4.49
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.49
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 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate?
The IUPAC name of methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate (CID 20519122) is methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate?
The canonical SMILES for methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate?
The InChIKey is VRNJXUPRXBSWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO7S/c1-29-14(24)10-6-8(2-4-12(10)23(25)26)30-13-5-3-9(7-11(13)15(17,18)19)31(27,28)16(20,21)22/h2-7H,1H3.
What are the key properties of methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate?
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate has a molecular weight of 473.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate is sourced from PubChem (CID 20519122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).