1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene

C9H8Cl2O2S — CID 586997

IUPAC1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=C(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-6H,1H3
InChIKeyAPFAPRPRHJTPDZ-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.05
Rot. Bonds2

About 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene

1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene (PubChem CID 586997) has the molecular formula C9H8Cl2O2S and a molecular weight of 251.13 g/mol. Its IUPAC name is 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
PubChem CID586997
Molecular FormulaC9H8Cl2O2S
Molecular Weight251.13 g/mol
Exact Mass249.96
IUPAC Name1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=C(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-6H,1H3
InChIKeyAPFAPRPRHJTPDZ-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-2-chloro-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 141461209
1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
CID 85299579
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
1-N',1-N'-dimethyl-2-(4-methylphenyl)sulfonylethene-1,1-diamine
CID 70609984
3-[(E)-1-chloro-2-(4-methylphenyl)sulfonylethenyl]pyridine
CID 141461205
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
CID 15695750
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
2-(4-methylphenyl)sulfonylethenone
CID 54505790

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene (CID 586997) is 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C=C(Cl)Cl)cc1.
What is the InChIKey of 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene?
The InChIKey is APFAPRPRHJTPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-6H,1H3.
What are the key properties of 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene?
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene has a molecular weight of 251.13 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).