[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate

C24H19F3O4S2 — CID 162405614

IUPAC[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)/C2=C(\OS(=O)(=O)C(F)(F)F)c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H19F3O4S2/c1-16-10-14-19(15-11-16)32(28)23-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)22(23)31-33(29,30)24(25,26)27/h2-11,14-15H,12-13H2,1H3/b23-22-
InChIKeyYFYWQHZJYGAOEL-FCQUAONHSA-N
MW492.54 g/mol
LogP5.59
Rot. Bonds4

About [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate

[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate (PubChem CID 162405614) has the molecular formula C24H19F3O4S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate
PubChem CID162405614
Molecular FormulaC24H19F3O4S2
Molecular Weight492.54 g/mol
Exact Mass492.07
IUPAC Name[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)/C2=C(\OS(=O)(=O)C(F)(F)F)c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H19F3O4S2/c1-16-10-14-19(15-11-16)32(28)23-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)22(23)31-33(29,30)24(25,26)27/h2-11,14-15H,12-13H2,1H3/b23-22-
InChIKeyYFYWQHZJYGAOEL-FCQUAONHSA-N
XLogP5.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
1,1,1-Trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
CID 52946155
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156
[2-[4-(4-Methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate
CID 135015512
[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate
CID 15637013
[(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564565
1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
CID 134932225
[2,2-Difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004698
[(E)-1-(4-fluorophenyl)-2-phenylbut-1-enyl] 4-methylbenzenesulfonate
CID 168334992

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate?
The IUPAC name of [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate (CID 162405614) is [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate?
The canonical SMILES for [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate is Cc1ccc(S(=O)/C2=C(\OS(=O)(=O)C(F)(F)F)c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate?
The InChIKey is YFYWQHZJYGAOEL-FCQUAONHSA-N. The full InChI is InChI=1S/C24H19F3O4S2/c1-16-10-14-19(15-11-16)32(28)23-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)22(23)31-33(29,30)24(25,26)27/h2-11,14-15H,12-13H2,1H3/b23-22-.
What are the key properties of [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate?
[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate has a molecular weight of 492.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162405614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).