[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate

C18H13F3O5S3 — CID 22316950

IUPAC[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)c1ccccc1-c1ccsc1-c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H13F3O5S3/c1-28(22,23)16-9-5-3-6-12(16)13-10-11-27-17(13)14-7-2-4-8-15(14)26-29(24,25)18(19,20)21/h2-11H,1H3
InChIKeyRVYNPHDWTFPFNK-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.71
Rot. Bonds5

About [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate

[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22316950) has the molecular formula C18H13F3O5S3 and a molecular weight of 462.49 g/mol. Its IUPAC name is [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID22316950
Molecular FormulaC18H13F3O5S3
Molecular Weight462.49 g/mol
Exact Mass461.99
IUPAC Name[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)c1ccccc1-c1ccsc1-c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H13F3O5S3/c1-28(22,23)16-9-5-3-6-12(16)13-10-11-27-17(13)14-7-2-4-8-15(14)26-29(24,25)18(19,20)21/h2-11H,1H3
InChIKeyRVYNPHDWTFPFNK-UHFFFAOYSA-N
XLogP4.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate (CID 22316950) is [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate is CS(=O)(=O)c1ccccc1-c1ccsc1-c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RVYNPHDWTFPFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5S3/c1-28(22,23)16-9-5-3-6-12(16)13-10-11-27-17(13)14-7-2-4-8-15(14)26-29(24,25)18(19,20)21/h2-11H,1H3.
What are the key properties of [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate?
[2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 462.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methylsulfonylphenyl)thiophen-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).