(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine

C13H15ClF3NO3S — CID 7938005

IUPAC(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C13H15ClF3NO3S/c1-8-6-18(7-9(2)21-8)22(19,20)12-4-3-10(14)5-11(12)13(15,16)17/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyZGUNFVHJWPSZHY-IUCAKERBSA-N
MW357.78 g/mol
LogP3.16
Rot. Bonds2

About (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine

(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 7938005) has the molecular formula C13H15ClF3NO3S and a molecular weight of 357.78 g/mol. Its IUPAC name is (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID7938005
Molecular FormulaC13H15ClF3NO3S
Molecular Weight357.78 g/mol
Exact Mass357.04
IUPAC Name(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C13H15ClF3NO3S/c1-8-6-18(7-9(2)21-8)22(19,20)12-4-3-10(14)5-11(12)13(15,16)17/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyZGUNFVHJWPSZHY-IUCAKERBSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine (CID 7938005) is (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine is C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is ZGUNFVHJWPSZHY-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15ClF3NO3S/c1-8-6-18(7-9(2)21-8)22(19,20)12-4-3-10(14)5-11(12)13(15,16)17/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
(2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 357.78 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 7938005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).