4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine

C18H17F3N2O7S — CID 31694106

IUPAC4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O7S/c19-18(20,21)30-14-3-1-13(2-4-14)12-29-17-6-5-15(11-16(17)23(24)25)31(26,27)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2
InChIKeyREBKOJLEOGZNNA-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.09
Rot. Bonds7

About 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine

4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine (PubChem CID 31694106) has the molecular formula C18H17F3N2O7S and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine
PubChem CID31694106
Molecular FormulaC18H17F3N2O7S
Molecular Weight462.40 g/mol
Exact Mass462.07
IUPAC Name4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O7S/c19-18(20,21)30-14-3-1-13(2-4-14)12-29-17-6-5-15(11-16(17)23(24)25)31(26,27)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2
InChIKeyREBKOJLEOGZNNA-UHFFFAOYSA-N
XLogP3.09
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine (CID 31694106) is 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine?
The InChIKey is REBKOJLEOGZNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O7S/c19-18(20,21)30-14-3-1-13(2-4-14)12-29-17-6-5-15(11-16(17)23(24)25)31(26,27)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2.
What are the key properties of 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine?
4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine has a molecular weight of 462.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine is sourced from PubChem (CID 31694106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).