2,2,2-trifluoroethyl 4-bromobenzenesulfonate

C8H6BrF3O3S — CID 3817569

IUPAC2,2,2-trifluoroethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrF3O3S/c9-6-1-3-7(4-2-6)16(13,14)15-5-8(10,11)12/h1-4H,5H2
InChIKeyBSTUYEDQTDHHDV-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.72
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-bromobenzenesulfonate

2,2,2-trifluoroethyl 4-bromobenzenesulfonate (PubChem CID 3817569) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-bromobenzenesulfonate
PubChem CID3817569
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name2,2,2-trifluoroethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrF3O3S/c9-6-1-3-7(4-2-6)16(13,14)15-5-8(10,11)12/h1-4H,5H2
InChIKeyBSTUYEDQTDHHDV-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-bromobenzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 4-bromobenzenesulfonate (CID 3817569) is 2,2,2-trifluoroethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-bromobenzenesulfonate is O=S(=O)(OCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-bromobenzenesulfonate?
The InChIKey is BSTUYEDQTDHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c9-6-1-3-7(4-2-6)16(13,14)15-5-8(10,11)12/h1-4H,5H2.
What are the key properties of 2,2,2-trifluoroethyl 4-bromobenzenesulfonate?
2,2,2-trifluoroethyl 4-bromobenzenesulfonate has a molecular weight of 319.10 g/mol, XLogP of 2.72, 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-bromobenzenesulfonate is sourced from PubChem (CID 3817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).