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

C14H12F3NO4S — CID 12992848

IUPAC[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO4S/c1-23(19,20)22-9-12-8-21-13(18-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-8H,9H2,1H3/b7-4+
InChIKeyPEVZEMHKEZZHLS-QPJJXVBHSA-N
MW347.31 g/mol
LogP3.34
Rot. Bonds5

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

[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 12992848) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID12992848
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO4S/c1-23(19,20)22-9-12-8-21-13(18-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-8H,9H2,1H3/b7-4+
InChIKeyPEVZEMHKEZZHLS-QPJJXVBHSA-N
XLogP3.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate (CID 12992848) is [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is PEVZEMHKEZZHLS-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-23(19,20)22-9-12-8-21-13(18-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-8H,9H2,1H3/b7-4+.
What are the key properties of [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 347.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 12992848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).