3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine

C14H18F3NO3S — CID 134837771

IUPAC3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine
SMILESCc1ccc(S(=O)(=O)N2C(C(F)(F)F)COCC2(C)C)cc1
InChIInChI=1S/C14H18F3NO3S/c1-10-4-6-11(7-5-10)22(19,20)18-12(14(15,16)17)8-21-9-13(18,2)3/h4-7,12H,8-9H2,1-3H3
InChIKeyMRHCRSQNLIPJHT-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.73
Rot. Bonds2

About 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine

3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine (PubChem CID 134837771) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine
PubChem CID134837771
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine
SMILESCc1ccc(S(=O)(=O)N2C(C(F)(F)F)COCC2(C)C)cc1
InChIInChI=1S/C14H18F3NO3S/c1-10-4-6-11(7-5-10)22(19,20)18-12(14(15,16)17)8-21-9-13(18,2)3/h4-7,12H,8-9H2,1-3H3
InChIKeyMRHCRSQNLIPJHT-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine?
The IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine (CID 134837771) is 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine?
The canonical SMILES for 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine is Cc1ccc(S(=O)(=O)N2C(C(F)(F)F)COCC2(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine?
The InChIKey is MRHCRSQNLIPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-10-4-6-11(7-5-10)22(19,20)18-12(14(15,16)17)8-21-9-13(18,2)3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine?
3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine has a molecular weight of 337.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine is sourced from PubChem (CID 134837771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).