1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene

C15H22Cl2O2S — CID 106734860

IUPAC1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
SMILESCCCS(=O)(=O)CCC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C15H22Cl2O2S/c1-3-9-20(18,19)10-8-15(11-16,12-17)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyLCXLPZPMRNKYBV-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.93
Rot. Bonds8

About 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene

1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene (PubChem CID 106734860) has the molecular formula C15H22Cl2O2S and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
PubChem CID106734860
Molecular FormulaC15H22Cl2O2S
Molecular Weight337.31 g/mol
Exact Mass336.07
IUPAC Name1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
SMILESCCCS(=O)(=O)CCC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C15H22Cl2O2S/c1-3-9-20(18,19)10-8-15(11-16,12-17)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyLCXLPZPMRNKYBV-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.93
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

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
CID 106734859
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
CID 106734821
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262
3,3-bis(chloromethyl)-1-propylsulfonylhexane
CID 106734849
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
CID 106734867
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
CID 79446968

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene (CID 106734860) is 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene is CCCS(=O)(=O)CCC(CCl)(CCl)c1ccc(C)cc1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene?
The InChIKey is LCXLPZPMRNKYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O2S/c1-3-9-20(18,19)10-8-15(11-16,12-17)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene?
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene has a molecular weight of 337.31 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene is sourced from PubChem (CID 106734860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).