(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol

C17H24O3S — CID 12512857

IUPAC(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
SMILESC=C(C)C(O)CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O3S/c1-13(2)17(18)10-7-15(4)11-12-21(19,20)16-8-5-14(3)6-9-16/h5-6,8-9,11,17-18H,1,7,10,12H2,2-4H3/b15-11+
InChIKeyJWBJIWSWTGXUSX-RVDMUPIBSA-N
MW308.44 g/mol
LogP3.43
Rot. Bonds7

About (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol

(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol (PubChem CID 12512857) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol.

Molecular Properties

Compound Name(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
PubChem CID12512857
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
SMILESC=C(C)C(O)CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O3S/c1-13(2)17(18)10-7-15(4)11-12-21(19,20)16-8-5-14(3)6-9-16/h5-6,8-9,11,17-18H,1,7,10,12H2,2-4H3/b15-11+
InChIKeyJWBJIWSWTGXUSX-RVDMUPIBSA-N
XLogP3.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.43
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

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
(4-Methanesulfonylphenyl)methanol
CID 3801026
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol?
The IUPAC name of (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol (CID 12512857) is (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol.
What is the SMILES notation for (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol?
The canonical SMILES for (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol is C=C(C)C(O)CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol?
The InChIKey is JWBJIWSWTGXUSX-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H24O3S/c1-13(2)17(18)10-7-15(4)11-12-21(19,20)16-8-5-14(3)6-9-16/h5-6,8-9,11,17-18H,1,7,10,12H2,2-4H3/b15-11+.
What are the key properties of (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol?
(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol has a molecular weight of 308.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol is sourced from PubChem (CID 12512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).