[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate

C11H15F3O4S2 — CID 134505136

IUPAC[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(S(C)(C)C)c1
InChIInChI=1S/C11H15F3O4S2/c1-17-8-5-6-9(10(7-8)19(2,3)4)18-20(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyJCUYELOEEYBKNO-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.98
Rot. Bonds4

About [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate

[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate (PubChem CID 134505136) has the molecular formula C11H15F3O4S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
PubChem CID134505136
Molecular FormulaC11H15F3O4S2
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC Name[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(S(C)(C)C)c1
InChIInChI=1S/C11H15F3O4S2/c1-17-8-5-6-9(10(7-8)19(2,3)4)18-20(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyJCUYELOEEYBKNO-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
CID 22131341
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate (CID 134505136) is [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(S(C)(C)C)c1.
What is the InChIKey of [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JCUYELOEEYBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4S2/c1-17-8-5-6-9(10(7-8)19(2,3)4)18-20(15,16)11(12,13)14/h5-7H,1-4H3.
What are the key properties of [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate?
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate has a molecular weight of 332.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134505136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).