(2,3-dimethoxyphenyl) trifluoromethanesulfonate

C9H9F3O5S — CID 22096593

IUPAC(2,3-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(8(6)16-2)17-18(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyKSUGLDURODGFHB-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.93
Rot. Bonds4

About (2,3-dimethoxyphenyl) trifluoromethanesulfonate

(2,3-dimethoxyphenyl) trifluoromethanesulfonate (PubChem CID 22096593) has the molecular formula C9H9F3O5S and a molecular weight of 286.23 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) trifluoromethanesulfonate
PubChem CID22096593
Molecular FormulaC9H9F3O5S
Molecular Weight286.23 g/mol
Exact Mass286.01
IUPAC Name(2,3-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(8(6)16-2)17-18(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyKSUGLDURODGFHB-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
CID 23103565
[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
CID 135016339
(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate
CID 86018309
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
CID 11792410
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3-dimethoxyphenyl) trifluoromethanesulfonate (CID 22096593) is (2,3-dimethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-dimethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-dimethoxyphenyl) trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is KSUGLDURODGFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(8(6)16-2)17-18(13,14)9(10,11)12/h3-5H,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl) trifluoromethanesulfonate?
(2,3-dimethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 286.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 22096593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).