[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene

C19H20O5S2 — CID 10905266

IUPAC[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene
SMILESC=C=COCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O5S2/c1-2-15-24-16-9-14-19(25(20,21)17-10-5-3-6-11-17)26(22,23)18-12-7-4-8-13-18/h3-8,10-13,15,19H,1,9,14,16H2
InChIKeySWUQJEAULJICQX-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.36
Rot. Bonds9

About [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene

[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene (PubChem CID 10905266) has the molecular formula C19H20O5S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene
PubChem CID10905266
Molecular FormulaC19H20O5S2
Molecular Weight392.50 g/mol
Exact Mass392.08
IUPAC Name[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene
SMILESC=C=COCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O5S2/c1-2-15-24-16-9-14-19(25(20,21)17-10-5-3-6-11-17)26(22,23)18-12-7-4-8-13-18/h3-8,10-13,15,19H,1,9,14,16H2
InChIKeySWUQJEAULJICQX-UHFFFAOYSA-N
XLogP3.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Bis(phenylsulfonyl)methane
CID 76948
trans-1,2-Bis(phenylsulfonyl)ethylene
CID 5367099
1,1'-((1Z)-1,2-Ethenediylbis(sulfonyl))bis(benzene)
CID 5383944
Benzene, 1,1'-[cyclopentylidenebis(sulfonyl)]bis-
CID 1380165
[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
CID 5468033
(Cyclohexanesulfonyl)benzene
CID 245250
1,1-Bis(phenylsulfonyl)ethylene
CID 305569
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
CID 5389617
1,1'-(Ethane-1,1-diyldisulfonyl)dibenzene
CID 279783

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene (CID 10905266) is [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene is C=C=COCCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene?
The InChIKey is SWUQJEAULJICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S2/c1-2-15-24-16-9-14-19(25(20,21)17-10-5-3-6-11-17)26(22,23)18-12-7-4-8-13-18/h3-8,10-13,15,19H,1,9,14,16H2.
What are the key properties of [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene?
[1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene has a molecular weight of 392.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-propa-1,2-dienoxybutyl]sulfonylbenzene is sourced from PubChem (CID 10905266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).