(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate

C15H11BrF4O4S — CID 59724353

IUPAC(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrF4O4S/c1-10-2-6-13(7-3-10)24-25(21,22)15(19,20)14(17,18)23-12-8-4-11(16)5-9-12/h2-9H,1H3
InChIKeyOXSSLEWJZQUITD-UHFFFAOYSA-N
MW443.21 g/mol
LogP4.73
Rot. Bonds6

About (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate

(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 59724353) has the molecular formula C15H11BrF4O4S and a molecular weight of 443.21 g/mol. Its IUPAC name is (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID59724353
Molecular FormulaC15H11BrF4O4S
Molecular Weight443.21 g/mol
Exact Mass441.95
IUPAC Name(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrF4O4S/c1-10-2-6-13(7-3-10)24-25(21,22)15(19,20)14(17,18)23-12-8-4-11(16)5-9-12/h2-9H,1H3
InChIKeyOXSSLEWJZQUITD-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate (CID 59724353) is (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is OXSSLEWJZQUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4O4S/c1-10-2-6-13(7-3-10)24-25(21,22)15(19,20)14(17,18)23-12-8-4-11(16)5-9-12/h2-9H,1H3.
What are the key properties of (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate?
(4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 443.21 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(4-bromophenoxy)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 59724353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).