[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate

C17H12Cl2F3NO3S — CID 142327843

IUPAC[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate
SMILESO=S(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO3S/c18-12-3-1-4-13(19)11(12)9-25-16-8-7-10-14(23-16)5-2-6-15(10)26-27(24)17(20,21)22/h1,3-4,6-8H,2,5,9H2
InChIKeyQTLICDSIGAQAEM-UHFFFAOYSA-N
MW438.25 g/mol
LogP5.45
Rot. Bonds5

About [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate

[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate (PubChem CID 142327843) has the molecular formula C17H12Cl2F3NO3S and a molecular weight of 438.25 g/mol. Its IUPAC name is [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate
PubChem CID142327843
Molecular FormulaC17H12Cl2F3NO3S
Molecular Weight438.25 g/mol
Exact Mass436.99
IUPAC Name[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate
SMILESO=S(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO3S/c18-12-3-1-4-13(19)11(12)9-25-16-8-7-10-14(23-16)5-2-6-15(10)26-27(24)17(20,21)22/h1,3-4,6-8H,2,5,9H2
InChIKeyQTLICDSIGAQAEM-UHFFFAOYSA-N
XLogP5.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate?
The IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate (CID 142327843) is [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate.
What is the SMILES notation for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate?
The canonical SMILES for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate is O=S(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F.
What is the InChIKey of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate?
The InChIKey is QTLICDSIGAQAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO3S/c18-12-3-1-4-13(19)11(12)9-25-16-8-7-10-14(23-16)5-2-6-15(10)26-27(24)17(20,21)22/h1,3-4,6-8H,2,5,9H2.
What are the key properties of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate?
[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate has a molecular weight of 438.25 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate is sourced from PubChem (CID 142327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).