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

C13H16F3NO3S — CID 24816464

IUPAC5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)12-4-1-3-11(9-12)10-17-5-2-6-20-7-8-21(17,18)19/h1,3-4,9H,2,5-8,10H2
InChIKeyPKPHJPHNPUPWDP-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.26
Rot. Bonds2

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

5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24816464) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24816464
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)12-4-1-3-11(9-12)10-17-5-2-6-20-7-8-21(17,18)19/h1,3-4,9H,2,5-8,10H2
InChIKeyPKPHJPHNPUPWDP-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 24816464) is 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is PKPHJPHNPUPWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)12-4-1-3-11(9-12)10-17-5-2-6-20-7-8-21(17,18)19/h1,3-4,9H,2,5-8,10H2.
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 323.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).