2-ethyl-6-(trifluoromethyl)benzenesulfonate

C9H8F3O3S- — CID 152762209

IUPAC2-ethyl-6-(trifluoromethyl)benzenesulfonate
SMILESCCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-]
InChIInChI=1S/C9H9F3O3S/c1-2-6-4-3-5-7(9(10,11)12)8(6)16(13,14)15/h3-5H,2H2,1H3,(H,13,14,15)/p-1
InChIKeyWOKRZXAIHJWVCK-UHFFFAOYSA-M
MW253.22 g/mol
LogP2.17
Rot. Bonds2

About 2-ethyl-6-(trifluoromethyl)benzenesulfonate

2-ethyl-6-(trifluoromethyl)benzenesulfonate (PubChem CID 152762209) has the molecular formula C9H8F3O3S- and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-ethyl-6-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-ethyl-6-(trifluoromethyl)benzenesulfonate
PubChem CID152762209
Molecular FormulaC9H8F3O3S-
Molecular Weight253.22 g/mol
Exact Mass253.02
IUPAC Name2-ethyl-6-(trifluoromethyl)benzenesulfonate
SMILESCCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-]
InChIInChI=1S/C9H9F3O3S/c1-2-6-4-3-5-7(9(10,11)12)8(6)16(13,14)15/h3-5H,2H2,1H3,(H,13,14,15)/p-1
InChIKeyWOKRZXAIHJWVCK-UHFFFAOYSA-M
XLogP2.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302171
sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate
CID 169437954
2,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 18981651
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
1,3-diethyl-2-(trifluoromethyl)benzene
CID 91552460
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057315

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-ethyl-6-(trifluoromethyl)benzenesulfonate (CID 152762209) is 2-ethyl-6-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-ethyl-6-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-ethyl-6-(trifluoromethyl)benzenesulfonate is CCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-].
What is the InChIKey of 2-ethyl-6-(trifluoromethyl)benzenesulfonate?
The InChIKey is WOKRZXAIHJWVCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O3S/c1-2-6-4-3-5-7(9(10,11)12)8(6)16(13,14)15/h3-5H,2H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 2-ethyl-6-(trifluoromethyl)benzenesulfonate?
2-ethyl-6-(trifluoromethyl)benzenesulfonate has a molecular weight of 253.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 152762209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).