1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene

C12H15ClO2S — CID 12572204

IUPAC1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
SMILESC/C(=C\CS(=O)(=O)c1ccc(C)cc1)CCl
InChIInChI=1S/C12H15ClO2S/c1-10-3-5-12(6-4-10)16(14,15)8-7-11(2)9-13/h3-7H,8-9H2,1-2H3/b11-7+
InChIKeyMEQWXJRJAYEPOA-YRNVUSSQSA-N
MW258.77 g/mol
LogP2.95
Rot. Bonds4

About 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene

1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 12572204) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
PubChem CID12572204
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
SMILESC/C(=C\CS(=O)(=O)c1ccc(C)cc1)CCl
InChIInChI=1S/C12H15ClO2S/c1-10-3-5-12(6-4-10)16(14,15)8-7-11(2)9-13/h3-7H,8-9H2,1-2H3/b11-7+
InChIKeyMEQWXJRJAYEPOA-YRNVUSSQSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.95
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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Related Compounds

1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
CID 15156181
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
CID 44518292
(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
CID 102177219
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene (CID 12572204) is 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene is C/C(=C\CS(=O)(=O)c1ccc(C)cc1)CCl.
What is the InChIKey of 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is MEQWXJRJAYEPOA-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-10-3-5-12(6-4-10)16(14,15)8-7-11(2)9-13/h3-7H,8-9H2,1-2H3/b11-7+.
What are the key properties of 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene?
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 258.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 12572204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).