[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'}

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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).