1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene

C15H14Cl2O2S — CID 86105400

IUPAC1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
SMILESO=S(=O)(Cc1ccccc1)CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2O2S/c16-14-8-6-13(7-9-14)15(17)11-20(18,19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyMLZNYKINOJTGIB-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.23
Rot. Bonds5

About 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene

1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene (PubChem CID 86105400) has the molecular formula C15H14Cl2O2S and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
PubChem CID86105400
Molecular FormulaC15H14Cl2O2S
Molecular Weight329.25 g/mol
Exact Mass328.01
IUPAC Name1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
SMILESO=S(=O)(Cc1ccccc1)CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2O2S/c16-14-8-6-13(7-9-14)15(17)11-20(18,19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyMLZNYKINOJTGIB-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
CID 114792851
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-phenylmethanesulfonamide
CID 112503744
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
2-[(4-chlorophenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905426
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
3-benzylsulfonylpropane-1,2-diol
CID 111757505
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-phenylmethanesulfonamide
CID 51249164

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene?
The IUPAC name of 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene (CID 86105400) is 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene is O=S(=O)(Cc1ccccc1)CC(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene?
The InChIKey is MLZNYKINOJTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2S/c16-14-8-6-13(7-9-14)15(17)11-20(18,19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2.
What are the key properties of 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene?
1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene has a molecular weight of 329.25 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene is sourced from PubChem (CID 86105400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).