3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene

C18H20O3S — CID 66573502

IUPAC3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene
SMILESC=CC(C(C)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-18(22(19,20)17-12-8-5-9-13-17)15(2)21-14-16-10-6-4-7-11-16/h3-13,15,18H,1,14H2,2H3
InChIKeyRUMGLTLHFMMQBT-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.62
Rot. Bonds7

About 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene

3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene (PubChem CID 66573502) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene.

Molecular Properties

Compound Name3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene
PubChem CID66573502
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene
SMILESC=CC(C(C)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-18(22(19,20)17-12-8-5-9-13-17)15(2)21-14-16-10-6-4-7-11-16/h3-13,15,18H,1,14H2,2H3
InChIKeyRUMGLTLHFMMQBT-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
[(E)-3-(benzenesulfonyl)-1-phenylprop-2-enoxy]methylbenzene
CID 134898677
3-amino-2-phenylmethoxyoct-7-en-4-one
CID 165464919
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene?
The IUPAC name of 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene (CID 66573502) is 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene.
What is the SMILES notation for 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene?
The canonical SMILES for 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene is C=CC(C(C)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene?
The InChIKey is RUMGLTLHFMMQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-18(22(19,20)17-12-8-5-9-13-17)15(2)21-14-16-10-6-4-7-11-16/h3-13,15,18H,1,14H2,2H3.
What are the key properties of 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene?
3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene has a molecular weight of 316.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene is sourced from PubChem (CID 66573502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).