9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

C21H30O3S — CID 564477

IUPAC9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CC(CC(C)=CCCC(C)=CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3
InChIKeyQFDXZSAOHRHYSQ-UHFFFAOYSA-N
MW362.54 g/mol
LogP4.85
Rot. Bonds9

About 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (PubChem CID 564477) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
PubChem CID564477
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CC(CC(C)=CCCC(C)=CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3
InChIKeyQFDXZSAOHRHYSQ-UHFFFAOYSA-N
XLogP4.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
CID 15950632
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
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
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
[(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
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The IUPAC name of 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (CID 564477) is 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is CC(C)=CC(CC(C)=CCCC(C)=CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The InChIKey is QFDXZSAOHRHYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3.
What are the key properties of 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 362.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).