1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene

C13H16O2S — CID 5006204

IUPAC1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene
SMILESC=CCC(C=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2S/c1-4-6-12(5-2)16(14,15)13-9-7-11(3)8-10-13/h4-5,7-10,12H,1-2,6H2,3H3
InChIKeyRVILKSXCLSXCRJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.90
Rot. Bonds5

About 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene

1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene (PubChem CID 5006204) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene
PubChem CID5006204
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene
SMILESC=CCC(C=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2S/c1-4-6-12(5-2)16(14,15)13-9-7-11(3)8-10-13/h4-5,7-10,12H,1-2,6H2,3H3
InChIKeyRVILKSXCLSXCRJ-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene?
The IUPAC name of 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene (CID 5006204) is 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene.
What is the SMILES notation for 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene?
The canonical SMILES for 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene is C=CCC(C=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene?
The InChIKey is RVILKSXCLSXCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-4-6-12(5-2)16(14,15)13-9-7-11(3)8-10-13/h4-5,7-10,12H,1-2,6H2,3H3.
What are the key properties of 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene?
1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene has a molecular weight of 236.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene is sourced from PubChem (CID 5006204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).