4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide

C12H14F3NO3S — CID 70754295

IUPAC4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1ccc(C(F)(F)F)cc1CN1CCOCS1(=O)=O
InChIInChI=1S/C12H14F3NO3S/c1-9-2-3-11(12(13,14)15)6-10(9)7-16-4-5-19-8-20(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBNSSDISVUQVNOS-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.13
Rot. Bonds2

About 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70754295) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70754295
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1ccc(C(F)(F)F)cc1CN1CCOCS1(=O)=O
InChIInChI=1S/C12H14F3NO3S/c1-9-2-3-11(12(13,14)15)6-10(9)7-16-4-5-19-8-20(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBNSSDISVUQVNOS-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70754295) is 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide is Cc1ccc(C(F)(F)F)cc1CN1CCOCS1(=O)=O.
What is the InChIKey of 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is BNSSDISVUQVNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-9-2-3-11(12(13,14)15)6-10(9)7-16-4-5-19-8-20(16,17)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 309.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70754295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).