4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide

C11H12F3NO4S — CID 70784652

IUPAC4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=S1(=O)COCCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)19-10-3-1-2-9(6-10)7-15-4-5-18-8-20(15,16)17/h1-3,6H,4-5,7-8H2
InChIKeyJTRRSPVQVYIGEX-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.70
Rot. Bonds3

About 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70784652) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70784652
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=S1(=O)COCCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)19-10-3-1-2-9(6-10)7-15-4-5-18-8-20(15,16)17/h1-3,6H,4-5,7-8H2
InChIKeyJTRRSPVQVYIGEX-UHFFFAOYSA-N
XLogP1.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide with MolForge

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Related Compounds

4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70101920
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 137338024
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
[(2R,5R)-5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]methanol
CID 97153639

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70784652) is 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide is O=S1(=O)COCCN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is JTRRSPVQVYIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)19-10-3-1-2-9(6-10)7-15-4-5-18-8-20(15,16)17/h1-3,6H,4-5,7-8H2.
What are the key properties of 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 311.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70784652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).