[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene

C17H18O3S — CID 10086281

IUPAC[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene
SMILESO=S(=O)(/C=C/CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-21(19,17-11-5-2-6-12-17)14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,8-12,14H,7,13,15H2/b14-8+
InChIKeyBOFCDGLFXDEEAP-RIYZIHGNSA-N
MW302.40 g/mol
LogP3.58
Rot. Bonds7

About [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene

[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene (PubChem CID 10086281) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene
PubChem CID10086281
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene
SMILESO=S(=O)(/C=C/CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-21(19,17-11-5-2-6-12-17)14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,8-12,14H,7,13,15H2/b14-8+
InChIKeyBOFCDGLFXDEEAP-RIYZIHGNSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene
CID 123438576
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
[(E)-3-(benzenesulfonyl)-1-phenylprop-2-enoxy]methylbenzene
CID 134898677
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
(E)-6-phenylmethoxy-N,N-di(propan-2-yl)hex-3-enamide
CID 134838858
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
5-phenylmethoxypent-3-enal
CID 54324259
4-phenylmethoxybut-2-enal
CID 56616610

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene?
The IUPAC name of [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene (CID 10086281) is [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene.
What is the SMILES notation for [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene?
The canonical SMILES for [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene is O=S(=O)(/C=C/CCOCc1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene?
The InChIKey is BOFCDGLFXDEEAP-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H18O3S/c18-21(19,17-11-5-2-6-12-17)14-8-7-13-20-15-16-9-3-1-4-10-16/h1-6,8-12,14H,7,13,15H2/b14-8+.
What are the key properties of [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene?
[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene has a molecular weight of 302.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene is sourced from PubChem (CID 10086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).