ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate

C18H16F3NO4S — CID 86621664

IUPACethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-27-10-14-9-13(5-8-16(14)22(24)25)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11H2,1H3
InChIKeyQWEAXIXHQCKEQC-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.08
Rot. Bonds7

About ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate

ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate (PubChem CID 86621664) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
PubChem CID86621664
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Nameethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-27-10-14-9-13(5-8-16(14)22(24)25)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11H2,1H3
InChIKeyQWEAXIXHQCKEQC-UHFFFAOYSA-N
XLogP5.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate (CID 86621664) is ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate is CCOC(=O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
The InChIKey is QWEAXIXHQCKEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-27-10-14-9-13(5-8-16(14)22(24)25)12-3-6-15(7-4-12)18(19,20)21/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate?
ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate has a molecular weight of 399.39 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 86621664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).