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

C13H12F3NO4S — CID 86718618

IUPAC[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1nc(-c2ccc(C(F)(F)F)cc2)co1
InChIInChI=1S/C13H12F3NO4S/c1-8(21-22(2,18)19)12-17-11(7-20-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,1-2H3/t8-/m0/s1
InChIKeyLHURVUZXDAMZTG-QMMMGPOBSA-N
MW335.30 g/mol
LogP3.40
Rot. Bonds4

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

[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate (PubChem CID 86718618) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate
PubChem CID86718618
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1nc(-c2ccc(C(F)(F)F)cc2)co1
InChIInChI=1S/C13H12F3NO4S/c1-8(21-22(2,18)19)12-17-11(7-20-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,1-2H3/t8-/m0/s1
InChIKeyLHURVUZXDAMZTG-QMMMGPOBSA-N
XLogP3.40
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.40
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-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 22064284
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 18356784
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 122575203
2-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 155675192
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
CID 53483046
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
4-[4-(trifluoromethyl)phenyl]oxadiazole
CID 67316276
[(1S)-1-pyridin-4-ylethyl] methanesulfonate
CID 163739842
2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 59726235
benzyl N-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]carbamate
CID 156694299
(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
CID 130314528

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate (CID 86718618) is [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1nc(-c2ccc(C(F)(F)F)cc2)co1.
What is the InChIKey of [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate?
The InChIKey is LHURVUZXDAMZTG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-8(21-22(2,18)19)12-17-11(7-20-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate?
[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate has a molecular weight of 335.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 86718618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).