(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C22H13F3N2O4S — CID 4680952

IUPAC(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H13F3N2O4S/c23-22(24,25)16-9-10-20(18(11-16)27(29)30)32-19-8-4-3-7-17(19)21(28)31-13-15-6-2-1-5-14(15)12-26/h1-11H,13H2
InChIKeyAHDNIRRESBZYAC-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.99
Rot. Bonds6

About (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4680952) has the molecular formula C22H13F3N2O4S and a molecular weight of 458.42 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4680952
Molecular FormulaC22H13F3N2O4S
Molecular Weight458.42 g/mol
Exact Mass458.05
IUPAC Name(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H13F3N2O4S/c23-22(24,25)16-9-10-20(18(11-16)27(29)30)32-19-8-4-3-7-17(19)21(28)31-13-15-6-2-1-5-14(15)12-26/h1-11H,13H2
InChIKeyAHDNIRRESBZYAC-UHFFFAOYSA-N
XLogP5.99
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.99
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 (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4680952) is (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is N#Cc1ccccc1COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is AHDNIRRESBZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O4S/c23-22(24,25)16-9-10-20(18(11-16)27(29)30)32-19-8-4-3-7-17(19)21(28)31-13-15-6-2-1-5-14(15)12-26/h1-11H,13H2.
What are the key properties of (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
(2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 458.42 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).