[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate

C12H7F3NO4S- — CID 175233495

IUPAC[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=C(c1ccon1)c1ccc(C(F)(F)F)cc1CS(=O)[O-]
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)8-1-2-9(7(5-8)6-21(18)19)11(17)10-3-4-20-16-10/h1-5H,6H2,(H,18,19)/p-1
InChIKeyIJHICOPLKCKZJI-UHFFFAOYSA-M
MW318.25 g/mol
LogP2.30
Rot. Bonds4

About [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate

[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 175233495) has the molecular formula C12H7F3NO4S- and a molecular weight of 318.25 g/mol. Its IUPAC name is [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID175233495
Molecular FormulaC12H7F3NO4S-
Molecular Weight318.25 g/mol
Exact Mass318.01
IUPAC Name[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=C(c1ccon1)c1ccc(C(F)(F)F)cc1CS(=O)[O-]
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)8-1-2-9(7(5-8)6-21(18)19)11(17)10-3-4-20-16-10/h1-5H,6H2,(H,18,19)/p-1
InChIKeyIJHICOPLKCKZJI-UHFFFAOYSA-M
XLogP2.30
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate (CID 175233495) is [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate is O=C(c1ccon1)c1ccc(C(F)(F)F)cc1CS(=O)[O-].
What is the InChIKey of [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is IJHICOPLKCKZJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F3NO4S/c13-12(14,15)8-1-2-9(7(5-8)6-21(18)19)11(17)10-3-4-20-16-10/h1-5H,6H2,(H,18,19)/p-1.
What are the key properties of [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
[2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 318.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazole-3-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 175233495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).