dichloromethane;1-methyl-4-methylsulfonylbenzene

C9H12Cl2O2S — CID 175095378

IUPACdichloromethane;1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1.ClCCl
InChIInChI=1S/C8H10O2S.CH2Cl2/c1-7-3-5-8(6-4-7)11(2,9)10;2-1-3/h3-6H,1-2H3;1H2
InChIKeyILBUUWICXPFAFI-UHFFFAOYSA-N
MW255.17 g/mol
LogP2.82
Rot. Bonds1

About dichloromethane;1-methyl-4-methylsulfonylbenzene

dichloromethane;1-methyl-4-methylsulfonylbenzene (PubChem CID 175095378) has the molecular formula C9H12Cl2O2S and a molecular weight of 255.17 g/mol. Its IUPAC name is dichloromethane;1-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Namedichloromethane;1-methyl-4-methylsulfonylbenzene
PubChem CID175095378
Molecular FormulaC9H12Cl2O2S
Molecular Weight255.17 g/mol
Exact Mass253.99
IUPAC Namedichloromethane;1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1.ClCCl
InChIInChI=1S/C8H10O2S.CH2Cl2/c1-7-3-5-8(6-4-7)11(2,9)10;2-1-3/h3-6H,1-2H3;1H2
InChIKeyILBUUWICXPFAFI-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 52.82
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

dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
(4-chlorophenyl)-(4-methylphenyl)-(4-methylsulfonylphenyl)sulfanium
CID 58963853
1-methyl-4-methylsulfonylbenzene;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 160774741
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
imino-methyl-(4-methylphenyl)-oxo-λ6-sulfane
CID 25041566
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350

Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-methyl-4-methylsulfonylbenzene?
The IUPAC name of dichloromethane;1-methyl-4-methylsulfonylbenzene (CID 175095378) is dichloromethane;1-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for dichloromethane;1-methyl-4-methylsulfonylbenzene?
The canonical SMILES for dichloromethane;1-methyl-4-methylsulfonylbenzene is Cc1ccc(S(C)(=O)=O)cc1.ClCCl.
What is the InChIKey of dichloromethane;1-methyl-4-methylsulfonylbenzene?
The InChIKey is ILBUUWICXPFAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.CH2Cl2/c1-7-3-5-8(6-4-7)11(2,9)10;2-1-3/h3-6H,1-2H3;1H2.
What are the key properties of dichloromethane;1-methyl-4-methylsulfonylbenzene?
dichloromethane;1-methyl-4-methylsulfonylbenzene has a molecular weight of 255.17 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 175095378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).