[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene

C19H22O4S — CID 138972304

IUPAC[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene
SMILESCOC(C[C@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C19H22O4S/c1-22-19(23-2)15-17(16-9-5-3-6-10-16)13-14-24(20,21)18-11-7-4-8-12-18/h3-14,17,19H,15H2,1-2H3/b14-13+/t17-/m0/s1
InChIKeyGDZRXKVYMLGZCO-CLVCIHKQSA-N
MW346.45 g/mol
LogP3.77
Rot. Bonds8

About [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene

[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene (PubChem CID 138972304) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene.

Molecular Properties

Compound Name[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene
PubChem CID138972304
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene
SMILESCOC(C[C@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C19H22O4S/c1-22-19(23-2)15-17(16-9-5-3-6-10-16)13-14-24(20,21)18-11-7-4-8-12-18/h3-14,17,19H,15H2,1-2H3/b14-13+/t17-/m0/s1
InChIKeyGDZRXKVYMLGZCO-CLVCIHKQSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzene, [(2,2-dimethoxy-1-phenylethyl)thio]-
CID 10061918
1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
1-[(4-Fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene
CID 152584278
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113
2-[1-(Benzenesulfonyl)cyclohexyl]-4,4-dimethoxybutan-2-ol
CID 11142843
[2-(Benzenesulfonyl)-2-methoxyethyl]benzene
CID 13215960
[4-(Benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene
CID 15937235
3-(4-Methylsulfonylphenyl)-4-phenyl-2,3-dihydrofuran
CID 90914940
methyl (3S)-2-(benzenesulfonyl)-3-phenylpent-4-enoate
CID 102238803
2-[Benzenesulfonyl(phenyl)methyl]butan-1-ol
CID 134958905
2-[Benzenesulfonyl(phenyl)methyl]octan-1-ol
CID 134958906

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene?
The IUPAC name of [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene (CID 138972304) is [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene.
What is the SMILES notation for [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene?
The canonical SMILES for [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene is COC(C[C@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1)OC.
What is the InChIKey of [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene?
The InChIKey is GDZRXKVYMLGZCO-CLVCIHKQSA-N. The full InChI is InChI=1S/C19H22O4S/c1-22-19(23-2)15-17(16-9-5-3-6-10-16)13-14-24(20,21)18-11-7-4-8-12-18/h3-14,17,19H,15H2,1-2H3/b14-13+/t17-/m0/s1.
What are the key properties of [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene?
[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene has a molecular weight of 346.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene is sourced from PubChem (CID 138972304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).