1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene

C12H15Cl2FO2S — CID 81050891

IUPAC1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)C(C)(C)S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C12H15Cl2FO2S/c1-7-5-8(9(13)6-10(7)15)11(14)12(2,3)18(4,16)17/h5-6,11H,1-4H3
InChIKeyZWLOVBURCVDGFJ-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.89
Rot. Bonds3

About 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene

1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene (PubChem CID 81050891) has the molecular formula C12H15Cl2FO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene
PubChem CID81050891
Molecular FormulaC12H15Cl2FO2S
Molecular Weight313.22 g/mol
Exact Mass312.02
IUPAC Name1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)C(C)(C)S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C12H15Cl2FO2S/c1-7-5-8(9(13)6-10(7)15)11(14)12(2,3)18(4,16)17/h5-6,11H,1-4H3
InChIKeyZWLOVBURCVDGFJ-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.89
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-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 81045137
1-chloro-2-(1-chloro-2,2-difluoropropyl)-5-fluoro-4-methylbenzene
CID 130758085
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-(2,4-difluoro-5-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 79725643
1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
CID 81050654
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
1-(2-chloro-5-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105397615
1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
CID 104632767
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene
CID 81047770
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
(2-chloro-4-fluoro-5-methylphenyl)-(2-chloro-4-methylphenyl)methanamine
CID 106861126

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene (CID 81050891) is 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene is Cc1cc(C(Cl)C(C)(C)S(C)(=O)=O)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene?
The InChIKey is ZWLOVBURCVDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FO2S/c1-7-5-8(9(13)6-10(7)15)11(14)12(2,3)18(4,16)17/h5-6,11H,1-4H3.
What are the key properties of 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene?
1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene has a molecular weight of 313.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81050891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).