5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol

C16H22O3S — CID 131854697

IUPAC5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol
SMILESC=CC(C)(O)CC(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-5-16(4,17)12-15(11-13(2)3)20(18,19)14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3
InChIKeyNQLVKHFWVLZEIW-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.12
Rot. Bonds6

About 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol

5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol (PubChem CID 131854697) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol
PubChem CID131854697
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol
SMILESC=CC(C)(O)CC(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-5-16(4,17)12-15(11-13(2)3)20(18,19)14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3
InChIKeyNQLVKHFWVLZEIW-UHFFFAOYSA-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

4-[(3-Hydroxy-3-methylbutyl)thio]benzenesulfonamide
CID 13960356
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434
Geranylphenylsulfone
CID 9795649
(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)sulfonyl)benzene
CID 10958949
[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 12551972
Phenyl 3,7-dimethyl-2,6-octadienyl sulfone
CID 53935996
(3,7,11-Trimethyldodeca-2,6,10-triene-1-sulfonyl)benzene
CID 54078632
1-((Phenylsulfinyl)methyl)cyclohexanol
CID 380799
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
4-(Benzenesulfonyl)-3-methylbut-2-en-1-ol
CID 23741199
8-Phenylsulfonylgeraniol
CID 129820374

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol?
The IUPAC name of 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol (CID 131854697) is 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol.
What is the SMILES notation for 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol?
The canonical SMILES for 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol is C=CC(C)(O)CC(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol?
The InChIKey is NQLVKHFWVLZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-5-16(4,17)12-15(11-13(2)3)20(18,19)14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3.
What are the key properties of 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol?
5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-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 5-(benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol is sourced from PubChem (CID 131854697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).