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

C22H13Cl3F3NO4S — CID 175850526

IUPAC[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate
SMILESO=S(=O)(OC1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C22H13Cl3F3NO4S/c23-15-6-7-19(18(11-15)13-4-2-1-3-5-13)34(30,31)32-20-12-21(33-29-20,22(26,27)28)14-8-16(24)10-17(25)9-14/h1-11H,12H2
InChIKeyBMXOBPSMUPVPBU-UHFFFAOYSA-N
MW550.77 g/mol
LogP7.21
Rot. Bonds4

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

[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate (PubChem CID 175850526) has the molecular formula C22H13Cl3F3NO4S and a molecular weight of 550.77 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate
PubChem CID175850526
Molecular FormulaC22H13Cl3F3NO4S
Molecular Weight550.77 g/mol
Exact Mass548.96
IUPAC Name[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate
SMILESO=S(=O)(OC1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C22H13Cl3F3NO4S/c23-15-6-7-19(18(11-15)13-4-2-1-3-5-13)34(30,31)32-20-12-21(33-29-20,22(26,27)28)14-8-16(24)10-17(25)9-14/h1-11H,12H2
InChIKeyBMXOBPSMUPVPBU-UHFFFAOYSA-N
XLogP7.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-phenylbenzenesulfonate?
The IUPAC name of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate (CID 175850526) is [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate.
What is the SMILES notation for [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate?
The canonical SMILES for [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate is O=S(=O)(OC1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate?
The InChIKey is BMXOBPSMUPVPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3NO4S/c23-15-6-7-19(18(11-15)13-4-2-1-3-5-13)34(30,31)32-20-12-21(33-29-20,22(26,27)28)14-8-16(24)10-17(25)9-14/h1-11H,12H2.
What are the key properties of [5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate?
[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl] 4-chloro-2-phenylbenzenesulfonate has a molecular weight of 550.77 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-chloro-2-phenylbenzenesulfonate is sourced from PubChem (CID 175850526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).