1,1,2-trifluoroethoxy 4-methylbenzenesulfonate

C9H9F3O4S — CID 22158837

IUPAC1,1,2-trifluoroethoxy 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OOC(F)(F)CF)cc1
InChIInChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)17(13,14)16-15-9(11,12)6-10/h2-5H,6H2,1H3
InChIKeyUGTCEQMJJGPHTD-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.19
Rot. Bonds5

About 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate

1,1,2-trifluoroethoxy 4-methylbenzenesulfonate (PubChem CID 22158837) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,1,2-trifluoroethoxy 4-methylbenzenesulfonate
PubChem CID22158837
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name1,1,2-trifluoroethoxy 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OOC(F)(F)CF)cc1
InChIInChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)17(13,14)16-15-9(11,12)6-10/h2-5H,6H2,1H3
InChIKeyUGTCEQMJJGPHTD-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
silyloxy 4-methylbenzenesulfonate
CID 131716836
CID 172832432
CID 172832432
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
CID 139788027
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate?
The IUPAC name of 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate (CID 22158837) is 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate.
What is the SMILES notation for 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate?
The canonical SMILES for 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OOC(F)(F)CF)cc1.
What is the InChIKey of 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate?
The InChIKey is UGTCEQMJJGPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)17(13,14)16-15-9(11,12)6-10/h2-5H,6H2,1H3.
What are the key properties of 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate?
1,1,2-trifluoroethoxy 4-methylbenzenesulfonate has a molecular weight of 270.23 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethoxy 4-methylbenzenesulfonate is sourced from PubChem (CID 22158837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).