1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene

C11H13ClO2S — CID 5368234

IUPAC1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/CCl)cc1
InChIInChI=1S/C11H13ClO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-2-8-12/h2-7H,8-9H2,1H3/b3-2+
InChIKeyCPBBOOMWZBBTFL-NSCUHMNNSA-N
MW244.74 g/mol
LogP2.56
Rot. Bonds4

About 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene

1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 5368234) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene
PubChem CID5368234
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/CCl)cc1
InChIInChI=1S/C11H13ClO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-2-8-12/h2-7H,8-9H2,1H3/b3-2+
InChIKeyCPBBOOMWZBBTFL-NSCUHMNNSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene (CID 5368234) is 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C/C=C/CCl)cc1.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is CPBBOOMWZBBTFL-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-2-8-12/h2-7H,8-9H2,1H3/b3-2+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene?
1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 244.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 5368234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).