4,4-bis(4-fluorophenyl)butyl methanesulfonate

C17H18F2O3S — CID 14253839

IUPAC4,4-bis(4-fluorophenyl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18F2O3S/c1-23(20,21)22-12-2-3-17(13-4-8-15(18)9-5-13)14-6-10-16(19)11-7-14/h4-11,17H,2-3,12H2,1H3
InChIKeyWPLYALYIBWDRKU-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.85
Rot. Bonds7

About 4,4-bis(4-fluorophenyl)butyl methanesulfonate

4,4-bis(4-fluorophenyl)butyl methanesulfonate (PubChem CID 14253839) has the molecular formula C17H18F2O3S and a molecular weight of 340.39 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)butyl methanesulfonate.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)butyl methanesulfonate
PubChem CID14253839
Molecular FormulaC17H18F2O3S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name4,4-bis(4-fluorophenyl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18F2O3S/c1-23(20,21)22-12-2-3-17(13-4-8-15(18)9-5-13)14-6-10-16(19)11-7-14/h4-11,17H,2-3,12H2,1H3
InChIKeyWPLYALYIBWDRKU-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4-bis(4-fluorophenyl)butyl methanesulfonate?
The IUPAC name of 4,4-bis(4-fluorophenyl)butyl methanesulfonate (CID 14253839) is 4,4-bis(4-fluorophenyl)butyl methanesulfonate.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)butyl methanesulfonate?
The canonical SMILES for 4,4-bis(4-fluorophenyl)butyl methanesulfonate is CS(=O)(=O)OCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)butyl methanesulfonate?
The InChIKey is WPLYALYIBWDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O3S/c1-23(20,21)22-12-2-3-17(13-4-8-15(18)9-5-13)14-6-10-16(19)11-7-14/h4-11,17H,2-3,12H2,1H3.
What are the key properties of 4,4-bis(4-fluorophenyl)butyl methanesulfonate?
4,4-bis(4-fluorophenyl)butyl methanesulfonate has a molecular weight of 340.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)butyl methanesulfonate is sourced from PubChem (CID 14253839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).