1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene

C9H9ClO2S — CID 5463475

IUPAC1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene
SMILESCS(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-7H,1H3/b7-6+
InChIKeyKGARFKLLCJQQEZ-VOTSOKGWSA-N
MW216.69 g/mol
LogP2.36
Rot. Bonds2

About 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene

1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene (PubChem CID 5463475) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene
PubChem CID5463475
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene
SMILESCS(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-7H,1H3/b7-6+
InChIKeyKGARFKLLCJQQEZ-VOTSOKGWSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chlorobenzyl mercaptan
CID 80409
Sulfone, p-chlorobenzyl 2-chloroethyl
CID 99233
p-Chlorobenzyl vinyl sulfone
CID 99234
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327
(E)-2-(4-chlorophenyl)ethene-1-sulfonyl fluoride
CID 121553280
2-Chlorobenzylsulfonamide
CID 146065
1-[(4-Chlorophenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 21555239
(4-Chlorophenyl)methanesulfonyl chloride
CID 227304
2-[[(4-Chlorophenyl)methyl]sulfonyl]acetonitrile
CID 2778425
1-Chloro-4-[(methylthio)methyl]benzene
CID 80025
(2-Chlorophenyl)methanesulfonyl chloride
CID 2757801
(3-Chlorophenyl)methanesulfonyl chloride
CID 2757802

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene?
The IUPAC name of 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene (CID 5463475) is 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene is CS(=O)(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene?
The InChIKey is KGARFKLLCJQQEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-7H,1H3/b7-6+.
What are the key properties of 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene?
1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene has a molecular weight of 216.69 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-2-methylsulfonylethenyl]benzene is sourced from PubChem (CID 5463475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).