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

C15H18F3NO7S — CID 17390314

IUPACoxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
SMILESO=C(O)C(=O)O.O=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3S.C2H2O4/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17;3-1(4)2(5)6/h1-4H,5-10H2;(H,3,4)(H,5,6)
InChIKeySLGCTMIRJAVSIF-UHFFFAOYSA-N
MW413.37 g/mol
LogP1.11
Rot. Bonds5

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

oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate (PubChem CID 17390314) has the molecular formula C15H18F3NO7S and a molecular weight of 413.37 g/mol. Its IUPAC name is oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate.

Molecular Properties

Compound Nameoxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
PubChem CID17390314
Molecular FormulaC15H18F3NO7S
Molecular Weight413.37 g/mol
Exact Mass413.08
IUPAC Nameoxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate
SMILESO=C(O)C(=O)O.O=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3S.C2H2O4/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17;3-1(4)2(5)6/h1-4H,5-10H2;(H,3,4)(H,5,6)
InChIKeySLGCTMIRJAVSIF-UHFFFAOYSA-N
XLogP1.11
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The IUPAC name of oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate (CID 17390314) is oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate.
What is the SMILES notation for oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The canonical SMILES for oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate is O=C(O)C(=O)O.O=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F.
What is the InChIKey of oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
The InChIKey is SLGCTMIRJAVSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S.C2H2O4/c14-13(15,16)10-20-21(18,19)8-7-17-6-5-11-3-1-2-4-12(11)9-17;3-1(4)2(5)6/h1-4H,5-10H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate?
oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate has a molecular weight of 413.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2,2,2-trifluoroethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonate is sourced from PubChem (CID 17390314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).