(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one

C19H27F3O2S — CID 162415239

IUPAC(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one
SMILESCCCCCCCCCC(=O)[C@H](OCc1ccccc1)SC(F)(F)F
InChIInChI=1S/C19H27F3O2S/c1-2-3-4-5-6-7-11-14-17(23)18(25-19(20,21)22)24-15-16-12-9-8-10-13-16/h8-10,12-13,18H,2-7,11,14-15H2,1H3/t18-/m1/s1
InChIKeyACOZKDTYKFSERY-GOSISDBHSA-N
MW376.48 g/mol
LogP6.49
Rot. Bonds13

About (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one

(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one (PubChem CID 162415239) has the molecular formula C19H27F3O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one.

Molecular Properties

Compound Name(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one
PubChem CID162415239
Molecular FormulaC19H27F3O2S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Name(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one
SMILESCCCCCCCCCC(=O)[C@H](OCc1ccccc1)SC(F)(F)F
InChIInChI=1S/C19H27F3O2S/c1-2-3-4-5-6-7-11-14-17(23)18(25-19(20,21)22)24-15-16-12-9-8-10-13-16/h8-10,12-13,18H,2-7,11,14-15H2,1H3/t18-/m1/s1
InChIKeyACOZKDTYKFSERY-GOSISDBHSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one?
The IUPAC name of (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one (CID 162415239) is (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one.
What is the SMILES notation for (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one?
The canonical SMILES for (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one is CCCCCCCCCC(=O)[C@H](OCc1ccccc1)SC(F)(F)F.
What is the InChIKey of (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one?
The InChIKey is ACOZKDTYKFSERY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27F3O2S/c1-2-3-4-5-6-7-11-14-17(23)18(25-19(20,21)22)24-15-16-12-9-8-10-13-16/h8-10,12-13,18H,2-7,11,14-15H2,1H3/t18-/m1/s1.
What are the key properties of (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one?
(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one has a molecular weight of 376.48 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one is sourced from PubChem (CID 162415239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).