[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate

C18H18F3NO4S — CID 174209305

IUPAC[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C18H18F3NO4S/c1-13-2-8-17(9-3-13)27(23,24)26-22-10-16(11-22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9,16H,10-12H2,1H3
InChIKeyUIIMIFIFKKMUIG-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.54
Rot. Bonds6

About [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate

[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 174209305) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
PubChem CID174209305
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C18H18F3NO4S/c1-13-2-8-17(9-3-13)27(23,24)26-22-10-16(11-22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9,16H,10-12H2,1H3
InChIKeyUIIMIFIFKKMUIG-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate (CID 174209305) is [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is UIIMIFIFKKMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-13-2-8-17(9-3-13)27(23,24)26-22-10-16(11-22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9,16H,10-12H2,1H3.
What are the key properties of [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 401.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 174209305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).