2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate

C9H5ClF6O3S — CID 134017333

IUPAC2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF6O3S/c10-7-2-1-5(3-6(7)9(14,15)16)20(17,18)19-4-8(11,12)13/h1-3H,4H2
InChIKeyYLIXGALJPGLIOH-UHFFFAOYSA-N
MW342.64 g/mol
LogP3.63
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate

2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 134017333) has the molecular formula C9H5ClF6O3S and a molecular weight of 342.64 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
PubChem CID134017333
Molecular FormulaC9H5ClF6O3S
Molecular Weight342.64 g/mol
Exact Mass341.96
IUPAC Name2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF6O3S/c10-7-2-1-5(3-6(7)9(14,15)16)20(17,18)19-4-8(11,12)13/h1-3H,4H2
InChIKeyYLIXGALJPGLIOH-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-3-methylbenzene-1-sulfonyl chloride
CID 221001
4-Chloro-3-(trifluoromethyl)benzenesulfonyl Chloride
CID 2780719
4-Chloro-2-fluoro-5-methylbenzenesulfonyl chloride
CID 18525934
4-Chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 16385863
4-Chloro-3-(trifluoromethyl)benzenesulfonamide
CID 8317944
1-Chloro-4-(methanesulfonyl)-2-(trifluoromethyl)benzene
CID 40427105
4-Chloro-3-methylbenzenesulfonic acid
CID 407396
4-Chloro-3-(difluoromethyl)benzene-1-sulfonyl chloride
CID 62631506
[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate
CID 11822271
1-Chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)benzene
CID 85563462
Sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 112705021
2,2,3,3-Tetrafluoropropyl 4-chlorobenzenesulfonate
CID 2277447

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate (CID 134017333) is 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate is O=S(=O)(OCC(F)(F)F)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is YLIXGALJPGLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6O3S/c10-7-2-1-5(3-6(7)9(14,15)16)20(17,18)19-4-8(11,12)13/h1-3H,4H2.
What are the key properties of 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate?
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 342.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 134017333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).