[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate

C23H13Cl2F3N2O4S — CID 175850535

IUPAC[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)OC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(-c2ccccc2)c1
InChIInChI=1S/C23H13Cl2F3N2O4S/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-21(30-34-22)33-35(31,32)20-7-6-14(13-29)8-19(20)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyYOEHZJSFEXMURO-UHFFFAOYSA-N
MW541.33 g/mol
LogP6.43
Rot. Bonds4

About [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate

[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate (PubChem CID 175850535) has the molecular formula C23H13Cl2F3N2O4S and a molecular weight of 541.33 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate
PubChem CID175850535
Molecular FormulaC23H13Cl2F3N2O4S
Molecular Weight541.33 g/mol
Exact Mass539.99
IUPAC Name[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)OC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(-c2ccccc2)c1
InChIInChI=1S/C23H13Cl2F3N2O4S/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-21(30-34-22)33-35(31,32)20-7-6-14(13-29)8-19(20)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyYOEHZJSFEXMURO-UHFFFAOYSA-N
XLogP6.43
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.33
LogP ≤ 56.43
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 [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate?
The IUPAC name of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate (CID 175850535) is [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate.
What is the SMILES notation for [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate?
The canonical SMILES for [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate is N#Cc1ccc(S(=O)(=O)OC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(-c2ccccc2)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate?
The InChIKey is YOEHZJSFEXMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N2O4S/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-21(30-34-22)33-35(31,32)20-7-6-14(13-29)8-19(20)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate?
[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate has a molecular weight of 541.33 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-cyano-2-phenylbenzenesulfonate is sourced from PubChem (CID 175850535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).