1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene

C12H22O5S2 — CID 56992438

IUPAC1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene
SMILESCCS(=O)(=O)C=CCCOCCC=CS(=O)(=O)CC
InChIInChI=1S/C12H22O5S2/c1-3-18(13,14)11-7-5-9-17-10-6-8-12-19(15,16)4-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyQMGADBUVHQXVHK-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.68
Rot. Bonds10

About 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene

1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene (PubChem CID 56992438) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene
PubChem CID56992438
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Name1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene
SMILESCCS(=O)(=O)C=CCCOCCC=CS(=O)(=O)CC
InChIInChI=1S/C12H22O5S2/c1-3-18(13,14)11-7-5-9-17-10-6-8-12-19(15,16)4-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyQMGADBUVHQXVHK-UHFFFAOYSA-N
XLogP1.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene?
The IUPAC name of 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene (CID 56992438) is 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene.
What is the SMILES notation for 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene?
The canonical SMILES for 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene is CCS(=O)(=O)C=CCCOCCC=CS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene?
The InChIKey is QMGADBUVHQXVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c1-3-18(13,14)11-7-5-9-17-10-6-8-12-19(15,16)4-2/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene?
1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene has a molecular weight of 310.44 g/mol, XLogP of 1.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene is sourced from PubChem (CID 56992438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).