ethane;(2-methylphenyl) trifluoromethanesulfonate

C10H13F3O3S — CID 91178585

IUPACethane;(2-methylphenyl) trifluoromethanesulfonate
SMILESCC.Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S.C2H6/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-2/h2-5H,1H3;1-2H3
InChIKeyPNLLESUGWOGVAE-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.25
Rot. Bonds2

About ethane;(2-methylphenyl) trifluoromethanesulfonate

ethane;(2-methylphenyl) trifluoromethanesulfonate (PubChem CID 91178585) has the molecular formula C10H13F3O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is ethane;(2-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(2-methylphenyl) trifluoromethanesulfonate
PubChem CID91178585
Molecular FormulaC10H13F3O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Nameethane;(2-methylphenyl) trifluoromethanesulfonate
SMILESCC.Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S.C2H6/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-2/h2-5H,1H3;1-2H3
InChIKeyPNLLESUGWOGVAE-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(2-hydroxyselanylphenyl) trifluoromethanesulfonate
CID 101376046
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504

Frequently Asked Questions

What is the IUPAC name of ethane;(2-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of ethane;(2-methylphenyl) trifluoromethanesulfonate (CID 91178585) is ethane;(2-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(2-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(2-methylphenyl) trifluoromethanesulfonate is CC.Cc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethane;(2-methylphenyl) trifluoromethanesulfonate?
The InChIKey is PNLLESUGWOGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S.C2H6/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;(2-methylphenyl) trifluoromethanesulfonate?
ethane;(2-methylphenyl) trifluoromethanesulfonate has a molecular weight of 270.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).