2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C22H15ClF3NO5S — CID 2550770

IUPAC2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClF3NO5S/c23-16-6-2-3-7-18(16)31-11-12-32-21(28)15-5-1-4-8-19(15)33-20-10-9-14(22(24,25)26)13-17(20)27(29)30/h1-10,13H,11-12H2
InChIKeyPHGAYCWTPRBXLZ-UHFFFAOYSA-N
MW497.88 g/mol
LogP6.65
Rot. Bonds8

About 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2550770) has the molecular formula C22H15ClF3NO5S and a molecular weight of 497.88 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID2550770
Molecular FormulaC22H15ClF3NO5S
Molecular Weight497.88 g/mol
Exact Mass497.03
IUPAC Name2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClF3NO5S/c23-16-6-2-3-7-18(16)31-11-12-32-21(28)15-5-1-4-8-19(15)33-20-10-9-14(22(24,25)26)13-17(20)27(29)30/h1-10,13H,11-12H2
InChIKeyPHGAYCWTPRBXLZ-UHFFFAOYSA-N
XLogP6.65
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 56.65
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

N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2530631
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide
CID 57091219
2-(2-chlorophenoxy)ethyl 2-benzoylbenzoate
CID 7865480
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 1281951
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2550770) is 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(OCCOc1ccccc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is PHGAYCWTPRBXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO5S/c23-16-6-2-3-7-18(16)31-11-12-32-21(28)15-5-1-4-8-19(15)33-20-10-9-14(22(24,25)26)13-17(20)27(29)30/h1-10,13H,11-12H2.
What are the key properties of 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 497.88 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2550770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).