1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene

C17H21ClO2S — CID 176831774

IUPAC1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CC/C=C(\C=C/Cl)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21ClO2S/c1-14(2)5-4-6-16(11-12-18)13-21(19,20)17-9-7-15(3)8-10-17/h5-12H,4,13H2,1-3H3/b12-11-,16-6+
InChIKeyKUACVXYHQGAYLM-CDIOEGICSA-N
MW324.87 g/mol
LogP4.80
Rot. Bonds6

About 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene

1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene (PubChem CID 176831774) has the molecular formula C17H21ClO2S and a molecular weight of 324.87 g/mol. Its IUPAC name is 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
PubChem CID176831774
Molecular FormulaC17H21ClO2S
Molecular Weight324.87 g/mol
Exact Mass324.10
IUPAC Name1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CC/C=C(\C=C/Cl)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21ClO2S/c1-14(2)5-4-6-16(11-12-18)13-21(19,20)17-9-7-15(3)8-10-17/h5-12H,4,13H2,1-3H3/b12-11-,16-6+
InChIKeyKUACVXYHQGAYLM-CDIOEGICSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
CID 176831801
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
CID 54078765
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene (CID 176831774) is 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene is CC(C)=CC/C=C(\C=C/Cl)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene?
The InChIKey is KUACVXYHQGAYLM-CDIOEGICSA-N. The full InChI is InChI=1S/C17H21ClO2S/c1-14(2)5-4-6-16(11-12-18)13-21(19,20)17-9-7-15(3)8-10-17/h5-12H,4,13H2,1-3H3/b12-11-,16-6+.
What are the key properties of 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene?
1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene has a molecular weight of 324.87 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 176831774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).