1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene

C11H12Cl2O2S — CID 748157

IUPAC1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C11H12Cl2O2S/c1-8-2-4-10(5-3-8)16(14,15)7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyMTKHGJFAJVWPKU-SECBINFHSA-N
MW279.19 g/mol
LogP2.96
Rot. Bonds3

About 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene

1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene (PubChem CID 748157) has the molecular formula C11H12Cl2O2S and a molecular weight of 279.19 g/mol. Its IUPAC name is 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
PubChem CID748157
Molecular FormulaC11H12Cl2O2S
Molecular Weight279.19 g/mol
Exact Mass277.99
IUPAC Name1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C11H12Cl2O2S/c1-8-2-4-10(5-3-8)16(14,15)7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyMTKHGJFAJVWPKU-SECBINFHSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.96
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

(NE)-N-[(2,2-dichlorocyclopropyl)methyl-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 46500093
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(NZ)-N-[(2,2-dichlorocyclopropyl)methyl-(4-methylphenyl)-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6098605
1-[(2,2-dichlorocyclopropyl)methyl]-4-methylbenzene
CID 3282668
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene (CID 748157) is 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)C[C@H]2CC2(Cl)Cl)cc1.
What is the InChIKey of 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene?
The InChIKey is MTKHGJFAJVWPKU-SECBINFHSA-N. The full InChI is InChI=1S/C11H12Cl2O2S/c1-8-2-4-10(5-3-8)16(14,15)7-9-6-11(9,12)13/h2-5,9H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene?
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene has a molecular weight of 279.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 748157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).