4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine

C18H18F3NO3S — CID 56763900

IUPAC4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)16-8-6-15(7-9-16)17-12-22(10-11-25-17)26(23,24)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDNVHDRXSWSXTPV-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.61
Rot. Bonds4

About 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine

4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 56763900) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
PubChem CID56763900
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)16-8-6-15(7-9-16)17-12-22(10-11-25-17)26(23,24)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDNVHDRXSWSXTPV-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine (CID 56763900) is 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine is O=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is DNVHDRXSWSXTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c19-18(20,21)16-8-6-15(7-9-16)17-12-22(10-11-25-17)26(23,24)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 385.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 56763900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).