4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid

C16H18ClF3N3O5S2+ — CID 175092287

IUPAC4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid
SMILESC[n+]1ccn(S(=O)(=O)N2CC=C(c3ccc(Cl)cc3)CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-14(7-9-18)13-2-4-15(16)5-3-13;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;
InChIKeyLNSREKHSLYBIDI-UHFFFAOYSA-N
MW488.92 g/mol
LogP2.24
Rot. Bonds3

About 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid

4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid (PubChem CID 175092287) has the molecular formula C16H18ClF3N3O5S2+ and a molecular weight of 488.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid
PubChem CID175092287
Molecular FormulaC16H18ClF3N3O5S2+
Molecular Weight488.92 g/mol
Exact Mass488.03
IUPAC Name4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid
SMILESC[n+]1ccn(S(=O)(=O)N2CC=C(c3ccc(Cl)cc3)CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-14(7-9-18)13-2-4-15(16)5-3-13;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;
InChIKeyLNSREKHSLYBIDI-UHFFFAOYSA-N
XLogP2.24
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3643766
5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139490785
2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid
CID 175094005
4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol
CID 90044659
6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid
CID 175094762
3-[1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 139619038
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-sulfonyl chloride
CID 86204306
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 126509117
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 67948856
4-(4-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 92580442

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid (CID 175092287) is 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid is C[n+]1ccn(S(=O)(=O)N2CC=C(c3ccc(Cl)cc3)CC2)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid?
The InChIKey is LNSREKHSLYBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-14(7-9-18)13-2-4-15(16)5-3-13;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;.
What are the key properties of 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid?
4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid has a molecular weight of 488.92 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).