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

C17H12Cl2F3NO3S — CID 123425349

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)O
InChIInChI=1S/C17H12Cl2F3NO3S/c1-9-4-10(2-3-15(9)27(24)25)14-8-16(26-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3,(H,24,25)
InChIKeyXQHQUZOODGWETG-UHFFFAOYSA-N
MW438.25 g/mol
LogP5.46
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid (PubChem CID 123425349) has the molecular formula C17H12Cl2F3NO3S and a molecular weight of 438.25 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid
PubChem CID123425349
Molecular FormulaC17H12Cl2F3NO3S
Molecular Weight438.25 g/mol
Exact Mass436.99
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)O
InChIInChI=1S/C17H12Cl2F3NO3S/c1-9-4-10(2-3-15(9)27(24)25)14-8-16(26-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3,(H,24,25)
InChIKeyXQHQUZOODGWETG-UHFFFAOYSA-N
XLogP5.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid (CID 123425349) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid?
The InChIKey is XQHQUZOODGWETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO3S/c1-9-4-10(2-3-15(9)27(24)25)14-8-16(26-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid has a molecular weight of 438.25 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinic acid is sourced from PubChem (CID 123425349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).