[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate

C22H15F3N2O9S2 — CID 83273698

IUPAC[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4OC(F)(F)F)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C22H15F3N2O9S2/c1-2-37(30,31)14-8-10-17-15(12-14)26-21(34-17)13-7-9-18(16(11-13)27(28)29)36-38(32,33)20-6-4-3-5-19(20)35-22(23,24)25/h3-12H,2H2,1H3
InChIKeyAPGLQDWGFJXPMO-UHFFFAOYSA-N
MW572.50 g/mol
LogP4.86
Rot. Bonds8

About [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate

[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 83273698) has the molecular formula C22H15F3N2O9S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate
PubChem CID83273698
Molecular FormulaC22H15F3N2O9S2
Molecular Weight572.50 g/mol
Exact Mass572.02
IUPAC Name[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4OC(F)(F)F)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C22H15F3N2O9S2/c1-2-37(30,31)14-8-10-17-15(12-14)26-21(34-17)13-7-9-18(16(11-13)27(28)29)36-38(32,33)20-6-4-3-5-19(20)35-22(23,24)25/h3-12H,2H2,1H3
InChIKeyAPGLQDWGFJXPMO-UHFFFAOYSA-N
XLogP4.86
TPSA155.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83282588
5-ethylsulfonyl-2-(6-fluoronaphthalen-2-yl)-1,3-benzoxazole
CID 67331340
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343
2-(2,3-dihydro-1H-inden-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
CID 25211317
[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 83290167
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599
N-[2-chloro-5-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl]cyclopropanecarboxamide
CID 83282582
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
CID 135556563
[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
CID 71957368
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole
CID 14473973

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate (CID 83273698) is [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate is CCS(=O)(=O)c1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4OC(F)(F)F)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is APGLQDWGFJXPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O9S2/c1-2-37(30,31)14-8-10-17-15(12-14)26-21(34-17)13-7-9-18(16(11-13)27(28)29)36-38(32,33)20-6-4-3-5-19(20)35-22(23,24)25/h3-12H,2H2,1H3.
What are the key properties of [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate?
[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 572.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 83273698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).