1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene

C12H16Cl2O2S — CID 79435063

IUPAC1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
SMILESCS(=O)(=O)CCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2O2S/c1-17(15,16)8-2-3-11(9-13)10-4-6-12(14)7-5-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyWYJOJBVIHIGXHB-UHFFFAOYSA-N
MW295.23 g/mol
LogP3.49
Rot. Bonds6

About 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene

1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene (PubChem CID 79435063) has the molecular formula C12H16Cl2O2S and a molecular weight of 295.23 g/mol. Its IUPAC name is 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
PubChem CID79435063
Molecular FormulaC12H16Cl2O2S
Molecular Weight295.23 g/mol
Exact Mass294.02
IUPAC Name1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
SMILESCS(=O)(=O)CCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2O2S/c1-17(15,16)8-2-3-11(9-13)10-4-6-12(14)7-5-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyWYJOJBVIHIGXHB-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.49
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-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
CID 79454995
1-chloro-4-(1-chloropentan-2-yl)benzene
CID 79019451
1-chloro-4-(1,3-dichloropropan-2-yl)benzene
CID 79452794
N-tert-butyl-2-(4-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 79438198
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-chloro-2-(chloromethyl)-5-methylsulfonylpentane
CID 79447366
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
CID 106459667
1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane
CID 83138290

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene (CID 79435063) is 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene is CS(=O)(=O)CCCC(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene?
The InChIKey is WYJOJBVIHIGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2S/c1-17(15,16)8-2-3-11(9-13)10-4-6-12(14)7-5-10/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene?
1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene has a molecular weight of 295.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene is sourced from PubChem (CID 79435063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).