3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate

C22H20F2O3S — CID 22225896

IUPAC3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20F2O3S/c1-16-2-12-21(13-3-16)28(25,26)27-15-14-22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-13,22H,14-15H2,1H3
InChIKeyFDWUTJOAZCICQB-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.20
Rot. Bonds7

About 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate

3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate (PubChem CID 22225896) has the molecular formula C22H20F2O3S and a molecular weight of 402.46 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate
PubChem CID22225896
Molecular FormulaC22H20F2O3S
Molecular Weight402.46 g/mol
Exact Mass402.11
IUPAC Name3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20F2O3S/c1-16-2-12-21(13-3-16)28(25,26)27-15-14-22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-13,22H,14-15H2,1H3
InChIKeyFDWUTJOAZCICQB-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.20
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 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate (CID 22225896) is 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate?
The InChIKey is FDWUTJOAZCICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3S/c1-16-2-12-21(13-3-16)28(25,26)27-15-14-22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-13,22H,14-15H2,1H3.
What are the key properties of 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate?
3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate has a molecular weight of 402.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22225896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).