2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate

C13H16F3NO3S — CID 4117124

IUPAC2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
SMILESO=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17/h1-4H,5-10H2
InChIKeyMVNCMQWIABIYSX-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.95
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate

2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate (PubChem CID 4117124) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
PubChem CID4117124
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
SMILESO=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17/h1-4H,5-10H2
InChIKeyMVNCMQWIABIYSX-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate (CID 4117124) is 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate is O=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The InChIKey is MVNCMQWIABIYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17/h1-4H,5-10H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate has a molecular weight of 323.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate is sourced from PubChem (CID 4117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).