[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate

C20H11ClF3NO5S — CID 83290167

IUPAC[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ccccc2o1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C20H11ClF3NO5S/c21-12-9-10-13(19-25-14-5-1-2-6-15(14)28-19)17(11-12)30-31(26,27)18-8-4-3-7-16(18)29-20(22,23)24/h1-11H
InChIKeyWOMUXDPMSJFYGY-UHFFFAOYSA-N
MW469.82 g/mol
LogP5.81
Rot. Bonds5

About [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate

[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 83290167) has the molecular formula C20H11ClF3NO5S and a molecular weight of 469.82 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
PubChem CID83290167
Molecular FormulaC20H11ClF3NO5S
Molecular Weight469.82 g/mol
Exact Mass469.00
IUPAC Name[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1-c1nc2ccccc2o1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C20H11ClF3NO5S/c21-12-9-10-13(19-25-14-5-1-2-6-15(14)28-19)17(11-12)30-31(26,27)18-8-4-3-7-16(18)29-20(22,23)24/h1-11H
InChIKeyWOMUXDPMSJFYGY-UHFFFAOYSA-N
XLogP5.81
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.82
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate (CID 83290167) is [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate is O=S(=O)(Oc1cc(Cl)ccc1-c1nc2ccccc2o1)c1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is WOMUXDPMSJFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3NO5S/c21-12-9-10-13(19-25-14-5-1-2-6-15(14)28-19)17(11-12)30-31(26,27)18-8-4-3-7-16(18)29-20(22,23)24/h1-11H.
What are the key properties of [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate?
[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 469.82 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 83290167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).