[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate

C12H10F3NO4S — CID 22064284

IUPAC[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3NO4S/c1-21(17,18)20-7-10-6-19-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3
InChIKeyBNMGMZKOGVIDIQ-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.84
Rot. Bonds4

About [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate

[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 22064284) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID22064284
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3NO4S/c1-21(17,18)20-7-10-6-19-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3
InChIKeyBNMGMZKOGVIDIQ-UHFFFAOYSA-N
XLogP2.84
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.84
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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Related Compounds

[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 12992848
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 32644596
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 54273330
(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate
CID 86596672
(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
CID 11792971
(2R)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]propanamide
CID 97243557
4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 58119009
(E)-3-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-en-1-ol
CID 10620366
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 67744248
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 146121971
N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine
CID 54572039

Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate (CID 22064284) is [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1coc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is BNMGMZKOGVIDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c1-21(17,18)20-7-10-6-19-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 321.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 22064284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).