(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol

C16H22O3S — CID 13130131

IUPAC(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(C)=CCC(/C(C)=C/CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(2)9-10-16(14(3)11-12-17)20(18,19)15-7-5-4-6-8-15/h4-9,11,16-17H,10,12H2,1-3H3/b14-11+
InChIKeyWULBSJPWBQJPFN-SDNWHVSQSA-N
MW294.42 g/mol
LogP3.12
Rot. Bonds6

About (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol

(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 13130131) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID13130131
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(C)=CCC(/C(C)=C/CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(2)9-10-16(14(3)11-12-17)20(18,19)15-7-5-4-6-8-15/h4-9,11,16-17H,10,12H2,1-3H3/b14-11+
InChIKeyWULBSJPWBQJPFN-SDNWHVSQSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.12
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,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
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
[1-(benzenesulfonyl)-4-chloropent-3-enyl]benzene
CID 71383771
2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422850
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one
CID 13200845
(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
CID 134452069
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
(2Z,4S)-3,4,7-trimethylocta-2,6-dien-1-ol
CID 129379674

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol (CID 13130131) is (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol is CC(C)=CCC(/C(C)=C/CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is WULBSJPWBQJPFN-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H22O3S/c1-13(2)9-10-16(14(3)11-12-17)20(18,19)15-7-5-4-6-8-15/h4-9,11,16-17H,10,12H2,1-3H3/b14-11+.
What are the key properties of (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol?
(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 294.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 13130131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).