[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate

C16H12F3NO6S — CID 2620639

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO6S/c1-27(24,25)14-6-5-11(8-13(14)20(22)23)15(21)26-9-10-3-2-4-12(7-10)16(17,18)19/h2-8H,9H2,1H3
InChIKeyMYILQBFLURMMNU-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.37
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate

[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620639) has the molecular formula C16H12F3NO6S and a molecular weight of 403.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620639
Molecular FormulaC16H12F3NO6S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO6S/c1-27(24,25)14-6-5-11(8-13(14)20(22)23)15(21)26-9-10-3-2-4-12(7-10)16(17,18)19/h2-8H,9H2,1H3
InChIKeyMYILQBFLURMMNU-UHFFFAOYSA-N
XLogP3.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate (CID 2620639) is [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is MYILQBFLURMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S/c1-27(24,25)14-6-5-11(8-13(14)20(22)23)15(21)26-9-10-3-2-4-12(7-10)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 403.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).