3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate

C23H22F2O4S — CID 19849739

IUPAC3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22F2O4S/c1-17-3-13-22(14-4-17)30(26,27)29-16-2-15-28-23(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-14,23H,2,15-16H2,1H3
InChIKeyIRZLTSTXEHWGOM-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.17
Rot. Bonds9

About 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate

3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate (PubChem CID 19849739) has the molecular formula C23H22F2O4S and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate
PubChem CID19849739
Molecular FormulaC23H22F2O4S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22F2O4S/c1-17-3-13-22(14-4-17)30(26,27)29-16-2-15-28-23(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-14,23H,2,15-16H2,1H3
InChIKeyIRZLTSTXEHWGOM-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate (CID 19849739) is 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate?
The InChIKey is IRZLTSTXEHWGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O4S/c1-17-3-13-22(14-4-17)30(26,27)29-16-2-15-28-23(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-14,23H,2,15-16H2,1H3.
What are the key properties of 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate?
3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate has a molecular weight of 432.49 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methoxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).