tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate

C27H21F3O4S — CID 139948121

IUPACtris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21F3O4S/c1-2-33-25-15-17-26(18-16-25)35(31,32)34-27(19-3-9-22(28)10-4-19,20-5-11-23(29)12-6-20)21-7-13-24(30)14-8-21/h3-18H,2H2,1H3
InChIKeyUEINCFYLNJEQRZ-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.20
Rot. Bonds8

About tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate

tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate (PubChem CID 139948121) has the molecular formula C27H21F3O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Nametris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate
PubChem CID139948121
Molecular FormulaC27H21F3O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Nametris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21F3O4S/c1-2-33-25-15-17-26(18-16-25)35(31,32)34-27(19-3-9-22(28)10-4-19,20-5-11-23(29)12-6-20)21-7-13-24(30)14-8-21/h3-18H,2H2,1H3
InChIKeyUEINCFYLNJEQRZ-UHFFFAOYSA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate?
The IUPAC name of tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate (CID 139948121) is tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate.
What is the SMILES notation for tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate?
The canonical SMILES for tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)OC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate?
The InChIKey is UEINCFYLNJEQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O4S/c1-2-33-25-15-17-26(18-16-25)35(31,32)34-27(19-3-9-22(28)10-4-19,20-5-11-23(29)12-6-20)21-7-13-24(30)14-8-21/h3-18H,2H2,1H3.
What are the key properties of tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate?
tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate has a molecular weight of 498.52 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-fluorophenyl)methyl 4-ethoxybenzenesulfonate is sourced from PubChem (CID 139948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).