2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C23H16Cl2F3NO5S — CID 14050047

IUPAC2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCSCc1ccccc1)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H16Cl2F3NO5S/c24-18-10-15(23(26,27)28)11-19(25)21(18)34-16-6-7-20(29(31)32)17(12-16)22(30)33-8-9-35-13-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyYMZHAIIUSNATQR-UHFFFAOYSA-N
MW546.35 g/mol
LogP7.80
Rot. Bonds9

About 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 14050047) has the molecular formula C23H16Cl2F3NO5S and a molecular weight of 546.35 g/mol. Its IUPAC name is 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID14050047
Molecular FormulaC23H16Cl2F3NO5S
Molecular Weight546.35 g/mol
Exact Mass545.01
IUPAC Name2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCSCc1ccccc1)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H16Cl2F3NO5S/c24-18-10-15(23(26,27)28)11-19(25)21(18)34-16-6-7-20(29(31)32)17(12-16)22(30)33-8-9-35-13-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyYMZHAIIUSNATQR-UHFFFAOYSA-N
XLogP7.80
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050048
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 14050047) is 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is O=C(OCCSCc1ccccc1)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is YMZHAIIUSNATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3NO5S/c24-18-10-15(23(26,27)28)11-19(25)21(18)34-16-6-7-20(29(31)32)17(12-16)22(30)33-8-9-35-13-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2.
What are the key properties of 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 546.35 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 14050047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).