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

C22H13Cl3F3NO4S — CID 175393500

IUPAC3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)c1-c1ccccc1
InChIInChI=1S/C22H13Cl3F3NO4S/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-17(29-33-21)16-6-7-18(34(30,31)32)19(20(16)25)12-4-2-1-3-5-12/h1-10H,11H2,(H,30,31,32)
InChIKeyDLUHZNWJQOODGX-UHFFFAOYSA-N
MW550.77 g/mol
LogP7.14
Rot. Bonds4

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

3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid (PubChem CID 175393500) has the molecular formula C22H13Cl3F3NO4S and a molecular weight of 550.77 g/mol. Its IUPAC name is 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid
PubChem CID175393500
Molecular FormulaC22H13Cl3F3NO4S
Molecular Weight550.77 g/mol
Exact Mass548.96
IUPAC Name3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)c1-c1ccccc1
InChIInChI=1S/C22H13Cl3F3NO4S/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-17(29-33-21)16-6-7-18(34(30,31)32)19(20(16)25)12-4-2-1-3-5-12/h1-10H,11H2,(H,30,31,32)
InChIKeyDLUHZNWJQOODGX-UHFFFAOYSA-N
XLogP7.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid?
The IUPAC name of 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid (CID 175393500) is 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid is O=S(=O)(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)c1-c1ccccc1.
What is the InChIKey of 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid?
The InChIKey is DLUHZNWJQOODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3NO4S/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-17(29-33-21)16-6-7-18(34(30,31)32)19(20(16)25)12-4-2-1-3-5-12/h1-10H,11H2,(H,30,31,32).
What are the key properties of 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid?
3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid has a molecular weight of 550.77 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 175393500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).