[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate

C11H11F3NO2S- — CID 174557399

IUPAC[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
SMILESO=S([O-])CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)10-2-1-8-3-4-15(7-18(16)17)6-9(8)5-10/h1-2,5H,3-4,6-7H2,(H,16,17)/p-1
InChIKeyVFWMCMWILWARGJ-UHFFFAOYSA-M
MW278.27 g/mol
LogP1.90
Rot. Bonds2

About [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate

[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate (PubChem CID 174557399) has the molecular formula C11H11F3NO2S- and a molecular weight of 278.27 g/mol. Its IUPAC name is [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
PubChem CID174557399
Molecular FormulaC11H11F3NO2S-
Molecular Weight278.27 g/mol
Exact Mass278.05
IUPAC Name[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
SMILESO=S([O-])CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)10-2-1-8-3-4-15(7-18(16)17)6-9(8)5-10/h1-2,5H,3-4,6-7H2,(H,16,17)/p-1
InChIKeyVFWMCMWILWARGJ-UHFFFAOYSA-M
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The IUPAC name of [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate (CID 174557399) is [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate.
What is the SMILES notation for [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The canonical SMILES for [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate is O=S([O-])CN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The InChIKey is VFWMCMWILWARGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)10-2-1-8-3-4-15(7-18(16)17)6-9(8)5-10/h1-2,5H,3-4,6-7H2,(H,16,17)/p-1.
What are the key properties of [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate has a molecular weight of 278.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate is sourced from PubChem (CID 174557399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).