dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H16F3NO7S — CID 168634141

IUPACdimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)COC1
InChIInChI=1S/C16H16F3NO7S/c1-25-14(21)10-7-27-8-20(13(10)15(22)26-2)9-4-5-12(28(3,23)24)11(6-9)16(17,18)19/h4-6H,7-8H2,1-3H3
InChIKeyJSDWMNRFOPNULC-UHFFFAOYSA-N
MW423.37 g/mol
LogP1.50
Rot. Bonds4

About dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634141) has the molecular formula C16H16F3NO7S and a molecular weight of 423.37 g/mol. Its IUPAC name is dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634141
Molecular FormulaC16H16F3NO7S
Molecular Weight423.37 g/mol
Exact Mass423.06
IUPAC Namedimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)COC1
InChIInChI=1S/C16H16F3NO7S/c1-25-14(21)10-7-27-8-20(13(10)15(22)26-2)9-4-5-12(28(3,23)24)11(6-9)16(17,18)19/h4-6H,7-8H2,1-3H3
InChIKeyJSDWMNRFOPNULC-UHFFFAOYSA-N
XLogP1.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634141) is dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)COC1.
What is the InChIKey of dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JSDWMNRFOPNULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO7S/c1-25-14(21)10-7-27-8-20(13(10)15(22)26-2)9-4-5-12(28(3,23)24)11(6-9)16(17,18)19/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 423.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).