2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate

C9H8F3O4S- — CID 20621959

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H9F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15)/p-1
InChIKeyGHWHBJQUNDJFME-UHFFFAOYSA-M
MW269.22 g/mol
LogP1.84
Rot. Bonds3

About 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate

2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate (PubChem CID 20621959) has the molecular formula C9H8F3O4S- and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
PubChem CID20621959
Molecular FormulaC9H8F3O4S-
Molecular Weight269.22 g/mol
Exact Mass269.01
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate
SMILESCc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H9F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15)/p-1
InChIKeyGHWHBJQUNDJFME-UHFFFAOYSA-M
XLogP1.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium p-perfluorous nonenoxybenzene sulfonate
CID 101233334
Benzenesulfonic acid, 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-
CID 86278332
2-(2,2-Difluoroethoxy)-6-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 16050308
3-(Benzyloxy)benzene-1-sulfonyl chloride
CID 15729649
2-Methoxy-5-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 53399143
5-Methoxy-2-methylbenzene-1-sulfonyl chloride
CID 55279562
3-Methoxy-2-methylbenzene-1-sulfonyl chloride
CID 55280309
5-(Difluoromethyl)-2-methoxybenzene-1-sulfonyl chloride
CID 84708899
Ethyl fluoro-(4-methoxyphenyl)methanesulfonate
CID 14150174
[2,2-Difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261047
p-Anisyl triflate
CID 22244911
3-Tridecafluorohexyl-benzenesulfonic acid 2-phenoxy-ethyl ester
CID 44608459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate (CID 20621959) is 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate is Cc1ccc(OCC(F)(F)F)cc1S(=O)(=O)[O-].
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?
The InChIKey is GHWHBJQUNDJFME-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O4S/c1-6-2-3-7(16-5-9(10,11)12)4-8(6)17(13,14)15/h2-4H,5H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate?
2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate has a molecular weight of 269.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate is sourced from PubChem (CID 20621959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).