[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

C13H14F3NO6S2 — CID 23374801

IUPAC[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1N=C(C(F)(F)F)OC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14F3NO6S2/c1-24(18,19)9-5-3-8(4-6-9)11-10(7-22-25(2,20)21)17-12(23-11)13(14,15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyGTYHLVWBVLFEPD-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.47
Rot. Bonds5

About [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 23374801) has the molecular formula C13H14F3NO6S2 and a molecular weight of 401.38 g/mol. Its IUPAC name is [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID23374801
Molecular FormulaC13H14F3NO6S2
Molecular Weight401.38 g/mol
Exact Mass401.02
IUPAC Name[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1N=C(C(F)(F)F)OC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14F3NO6S2/c1-24(18,19)9-5-3-8(4-6-9)11-10(7-22-25(2,20)21)17-12(23-11)13(14,15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyGTYHLVWBVLFEPD-UHFFFAOYSA-N
XLogP1.47
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (CID 23374801) is [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1N=C(C(F)(F)F)OC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is GTYHLVWBVLFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO6S2/c1-24(18,19)9-5-3-8(4-6-9)11-10(7-22-25(2,20)21)17-12(23-11)13(14,15)16/h3-6,10-11H,7H2,1-2H3.
What are the key properties of [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
[5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 401.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 23374801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).