2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol

C20H15BrF2O3S — CID 2726002

IUPAC2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol
SMILESO=S(=O)(CC(O)(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrF2O3S/c21-16-5-11-19(12-6-16)27(25,26)13-20(24,14-1-7-17(22)8-2-14)15-3-9-18(23)10-4-15/h1-12,24H,13H2
InChIKeyVTGDSCWPCQYODR-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.44
Rot. Bonds5

About 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol

2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol (PubChem CID 2726002) has the molecular formula C20H15BrF2O3S and a molecular weight of 453.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol
PubChem CID2726002
Molecular FormulaC20H15BrF2O3S
Molecular Weight453.30 g/mol
Exact Mass451.99
IUPAC Name2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol
SMILESO=S(=O)(CC(O)(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrF2O3S/c21-16-5-11-19(12-6-16)27(25,26)13-20(24,14-1-7-17(22)8-2-14)15-3-9-18(23)10-4-15/h1-12,24H,13H2
InChIKeyVTGDSCWPCQYODR-UHFFFAOYSA-N
XLogP4.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol (CID 2726002) is 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol is O=S(=O)(CC(O)(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol?
The InChIKey is VTGDSCWPCQYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2O3S/c21-16-5-11-19(12-6-16)27(25,26)13-20(24,14-1-7-17(22)8-2-14)15-3-9-18(23)10-4-15/h1-12,24H,13H2.
What are the key properties of 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol?
2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol has a molecular weight of 453.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol is sourced from PubChem (CID 2726002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).