[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate

C10H4BrF9O3S — CID 21451212

IUPAC[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)24(21,22)23-7(8(12,13)14,9(15,16)17)10(18,19)20/h1-4H
InChIKeyZDWSKOFCDFWVTN-UHFFFAOYSA-N
MW455.09 g/mol
LogP4.58
Rot. Bonds3

About [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate

[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate (PubChem CID 21451212) has the molecular formula C10H4BrF9O3S and a molecular weight of 455.09 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate
PubChem CID21451212
Molecular FormulaC10H4BrF9O3S
Molecular Weight455.09 g/mol
Exact Mass453.89
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)24(21,22)23-7(8(12,13)14,9(15,16)17)10(18,19)20/h1-4H
InChIKeyZDWSKOFCDFWVTN-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 54.58
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 [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate (CID 21451212) is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate is O=S(=O)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate?
The InChIKey is ZDWSKOFCDFWVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)24(21,22)23-7(8(12,13)14,9(15,16)17)10(18,19)20/h1-4H.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate?
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate has a molecular weight of 455.09 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 21451212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).