[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate

C20H21F3O3S2 — CID 176903513

IUPAC[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESCc1ccccc1C(=CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccccc1
InChIInChI=1S/C20H21F3O3S2/c1-16-9-5-6-12-18(16)19(17-10-3-2-4-11-17)15-27(13-7-8-14-27)26-28(24,25)20(21,22)23/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyUURMJGMEIXZALQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.76
Rot. Bonds5

About [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate

[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 176903513) has the molecular formula C20H21F3O3S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
PubChem CID176903513
Molecular FormulaC20H21F3O3S2
Molecular Weight430.51 g/mol
Exact Mass430.09
IUPAC Name[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESCc1ccccc1C(=CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccccc1
InChIInChI=1S/C20H21F3O3S2/c1-16-9-5-6-12-18(16)19(17-10-3-2-4-11-17)15-27(13-7-8-14-27)26-28(24,25)20(21,22)23/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyUURMJGMEIXZALQ-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(1-phenylprop-1-enyl)benzene
CID 54442405
(1-ethenylthiolan-1-yl) trifluoromethanesulfonate
CID 176892846
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate
CID 176892850
[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
CID 140529934
[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 170590877
3-(2-methylphenyl)-3-phenylprop-2-en-1-amine
CID 131859830
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate (CID 176903513) is [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate is Cc1ccccc1C(=CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccccc1.
What is the InChIKey of [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is UURMJGMEIXZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S2/c1-16-9-5-6-12-18(16)19(17-10-3-2-4-11-17)15-27(13-7-8-14-27)26-28(24,25)20(21,22)23/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 430.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176903513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).