2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol

C21H18Cl2O2S — CID 2765180

IUPAC2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol
SMILESO=S(Cc1ccccc1)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O2S/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-26(25)14-16-4-2-1-3-5-16/h1-13,24H,14-15H2
InChIKeyGJYABQOTGJEBQU-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.18
Rot. Bonds6

About 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol

2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol (PubChem CID 2765180) has the molecular formula C21H18Cl2O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol
PubChem CID2765180
Molecular FormulaC21H18Cl2O2S
Molecular Weight405.35 g/mol
Exact Mass404.04
IUPAC Name2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol
SMILESO=S(Cc1ccccc1)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O2S/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-26(25)14-16-4-2-1-3-5-16/h1-13,24H,14-15H2
InChIKeyGJYABQOTGJEBQU-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol?
The IUPAC name of 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol (CID 2765180) is 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol?
The canonical SMILES for 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol is O=S(Cc1ccccc1)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol?
The InChIKey is GJYABQOTGJEBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O2S/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-26(25)14-16-4-2-1-3-5-16/h1-13,24H,14-15H2.
What are the key properties of 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol?
2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol has a molecular weight of 405.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-1,1-bis(4-chlorophenyl)ethanol is sourced from PubChem (CID 2765180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).