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

C17H11Cl2F3NO3S- — CID 123425348

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate
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)/p-1
InChIKeyXQHQUZOODGWETG-UHFFFAOYSA-M
MW437.25 g/mol
LogP5.12
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate (PubChem CID 123425348) has the molecular formula C17H11Cl2F3NO3S- and a molecular weight of 437.25 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate
PubChem CID123425348
Molecular FormulaC17H11Cl2F3NO3S-
Molecular Weight437.25 g/mol
Exact Mass435.98
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate
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)/p-1
InChIKeyXQHQUZOODGWETG-UHFFFAOYSA-M
XLogP5.12
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylbenzenesulfinate?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate (CID 123425348) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate 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-methylbenzenesulfinate?
The InChIKey is XQHQUZOODGWETG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfinate has a molecular weight of 437.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylbenzenesulfinate is sourced from PubChem (CID 123425348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).