1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene

C11H15ClO2S — CID 104521294

IUPAC1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15ClO2S/c1-8-4-6-10(7-5-8)11(12)9(2)15(3,13)14/h4-7,9,11H,1-3H3
InChIKeyJTOKLWMTVLABSR-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.71
Rot. Bonds3

About 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene

1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene (PubChem CID 104521294) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
PubChem CID104521294
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15ClO2S/c1-8-4-6-10(7-5-8)11(12)9(2)15(3,13)14/h4-7,9,11H,1-3H3
InChIKeyJTOKLWMTVLABSR-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.71
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

chloro-(4-methylphenyl)methanesulfonamide
CID 146442868
1,1-dichloroethane;1,4-xylene
CID 70558607
5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 113422351
1-chloro-N-[1-(4-methylphenyl)ethyl]methanesulfonamide
CID 63665593
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856
CID 143322905
CID 143322905
N-[(1S)-1-(4-methylphenyl)ethyl]ethanesulfonamide
CID 81355389
1-(4-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550108
2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine
CID 104522954
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene?
The IUPAC name of 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene (CID 104521294) is 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene?
The canonical SMILES for 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene is Cc1ccc(C(Cl)C(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene?
The InChIKey is JTOKLWMTVLABSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-8-4-6-10(7-5-8)11(12)9(2)15(3,13)14/h4-7,9,11H,1-3H3.
What are the key properties of 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene?
1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene has a molecular weight of 246.76 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene is sourced from PubChem (CID 104521294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).