[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene

C22H30O2S — CID 156720953

IUPAC[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/CCC#CCC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O2S/c1-19(2)13-12-15-20(3)14-8-5-6-9-16-21(4)25(23,24)22-17-10-7-11-18-22/h7,10-11,13-14,17-18,21H,5,8,12,15-16H2,1-4H3/b20-14+
InChIKeySLNPYVIRCAUZGU-XSFVSMFZSA-N
MW358.55 g/mol
LogP5.72
Rot. Bonds8

About [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene

[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene (PubChem CID 156720953) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
PubChem CID156720953
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/CCC#CCC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O2S/c1-19(2)13-12-15-20(3)14-8-5-6-9-16-21(4)25(23,24)22-17-10-7-11-18-22/h7,10-11,13-14,17-18,21H,5,8,12,15-16H2,1-4H3/b20-14+
InChIKeySLNPYVIRCAUZGU-XSFVSMFZSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[(6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]sulfonylbenzene
CID 141048309
(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54580569
(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one
CID 10060501
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827
(6E)-7,11-dimethyldodeca-6,10-dien-2-yn-1-ol
CID 11830599
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612760

Frequently Asked Questions

What is the IUPAC name of [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene?
The IUPAC name of [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene (CID 156720953) is [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene.
What is the SMILES notation for [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene?
The canonical SMILES for [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene is CC(C)=CCC/C(C)=C/CCC#CCC(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene?
The InChIKey is SLNPYVIRCAUZGU-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H30O2S/c1-19(2)13-12-15-20(3)14-8-5-6-9-16-21(4)25(23,24)22-17-10-7-11-18-22/h7,10-11,13-14,17-18,21H,5,8,12,15-16H2,1-4H3/b20-14+.
What are the key properties of [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene?
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene has a molecular weight of 358.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene is sourced from PubChem (CID 156720953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).