(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate

C16H11F3NO3S+ — CID 57181760

IUPAC(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2[n+]1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3NO3S/c17-16(18,19)24(21,22)23-15-11-10-12-6-4-5-9-14(12)20(15)13-7-2-1-3-8-13/h1-11H/q+1
InChIKeyDORRQVHRMXDNCD-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.34
Rot. Bonds3

About (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate

(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate (PubChem CID 57181760) has the molecular formula C16H11F3NO3S+ and a molecular weight of 354.33 g/mol. Its IUPAC name is (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate
PubChem CID57181760
Molecular FormulaC16H11F3NO3S+
Molecular Weight354.33 g/mol
Exact Mass354.04
IUPAC Name(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2[n+]1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3NO3S/c17-16(18,19)24(21,22)23-15-11-10-12-6-4-5-9-14(12)20(15)13-7-2-1-3-8-13/h1-11H/q+1
InChIKeyDORRQVHRMXDNCD-UHFFFAOYSA-N
XLogP3.34
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(Quinolin-2-yl)phenol
CID 4531195
1,1,1-trifluoro-N-(3-quinolin-2-yloxyphenyl)methanesulfonamide
CID 14548124
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
5-Quinolyl trifluoromethanesulfonate
CID 11471403
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
2-Methylquinolin-5-yl trifluoromethanesulfonate
CID 49851899
2-(Difluoromethoxy)quinoline
CID 56617448
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
Quinolin-7-yl trifluoromethanesulfonate
CID 59296115
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825
(9-Benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 91364465

Frequently Asked Questions

What is the IUPAC name of (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate (CID 57181760) is (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2[n+]1-c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is DORRQVHRMXDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3NO3S/c17-16(18,19)24(21,22)23-15-11-10-12-6-4-5-9-14(12)20(15)13-7-2-1-3-8-13/h1-11H/q+1.
What are the key properties of (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate?
(1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 354.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57181760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).