1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol

C19H22O3S — CID 111472416

IUPAC1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)C/C=C/c2ccccc2)c1
InChIInChI=1S/C19H22O3S/c1-15-11-16(2)13-18(12-15)19(20)14-23(21,22)10-6-9-17-7-4-3-5-8-17/h3-9,11-13,19-20H,10,14H2,1-2H3/b9-6+
InChIKeyYSHGMUHERZOXRI-RMKNXTFCSA-N
MW330.45 g/mol
LogP3.47
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol

1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol (PubChem CID 111472416) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
PubChem CID111472416
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)C/C=C/c2ccccc2)c1
InChIInChI=1S/C19H22O3S/c1-15-11-16(2)13-18(12-15)19(20)14-23(21,22)10-6-9-17-7-4-3-5-8-17/h3-9,11-13,19-20H,10,14H2,1-2H3/b9-6+
InChIKeyYSHGMUHERZOXRI-RMKNXTFCSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-2-[(E)-2-phenylethenyl]sulfonylethanol
CID 101385731
2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
CID 11492314
1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
(E)-3-phenylprop-2-ene-1-sulfonyl fluoride
CID 87208395
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
CID 135065748
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
CID 111472429
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
dimethyl-phenyl-[(E)-3-phenylprop-2-enyl]-λ4-sulfane
CID 126693424

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol (CID 111472416) is 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol is Cc1cc(C)cc(C(O)CS(=O)(=O)C/C=C/c2ccccc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol?
The InChIKey is YSHGMUHERZOXRI-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H22O3S/c1-15-11-16(2)13-18(12-15)19(20)14-23(21,22)10-6-9-17-7-4-3-5-8-17/h3-9,11-13,19-20H,10,14H2,1-2H3/b9-6+.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol?
1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol has a molecular weight of 330.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol is sourced from PubChem (CID 111472416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).