ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate

C14H16F3NO4S — CID 74326884

IUPACethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate
SMILESCCOC(=O)N1C(c2ccc(C)cc2)CC(C(F)(F)F)OS1=O
InChIInChI=1S/C14H16F3NO4S/c1-3-21-13(19)18-11(10-6-4-9(2)5-7-10)8-12(14(15,16)17)22-23(18)20/h4-7,11-12H,3,8H2,1-2H3
InChIKeyPDCYAMIONVWRHZ-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.42
Rot. Bonds2

About ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate

ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate (PubChem CID 74326884) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate
PubChem CID74326884
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Nameethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate
SMILESCCOC(=O)N1C(c2ccc(C)cc2)CC(C(F)(F)F)OS1=O
InChIInChI=1S/C14H16F3NO4S/c1-3-21-13(19)18-11(10-6-4-9(2)5-7-10)8-12(14(15,16)17)22-23(18)20/h4-7,11-12H,3,8H2,1-2H3
InChIKeyPDCYAMIONVWRHZ-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate (CID 74326884) is ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate is CCOC(=O)N1C(c2ccc(C)cc2)CC(C(F)(F)F)OS1=O.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate?
The InChIKey is PDCYAMIONVWRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-3-21-13(19)18-11(10-6-4-9(2)5-7-10)8-12(14(15,16)17)22-23(18)20/h4-7,11-12H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-oxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate is sourced from PubChem (CID 74326884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).