4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine

C11H11ClF3NO2S2 — CID 3419771

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCSCC1
InChIInChI=1S/C11H11ClF3NO2S2/c12-9-2-1-8(11(13,14)15)7-10(9)20(17,18)16-3-5-19-6-4-16/h1-2,7H,3-6H2
InChIKeyCDMSDSQOJLCNDR-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.10
Rot. Bonds2

About 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine

4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine (PubChem CID 3419771) has the molecular formula C11H11ClF3NO2S2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine
PubChem CID3419771
Molecular FormulaC11H11ClF3NO2S2
Molecular Weight345.80 g/mol
Exact Mass344.99
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCSCC1
InChIInChI=1S/C11H11ClF3NO2S2/c12-9-2-1-8(11(13,14)15)7-10(9)20(17,18)16-3-5-19-6-4-16/h1-2,7H,3-6H2
InChIKeyCDMSDSQOJLCNDR-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine (CID 3419771) is 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCSCC1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine?
The InChIKey is CDMSDSQOJLCNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2S2/c12-9-2-1-8(11(13,14)15)7-10(9)20(17,18)16-3-5-19-6-4-16/h1-2,7H,3-6H2.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine?
4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine has a molecular weight of 345.80 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine is sourced from PubChem (CID 3419771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).