[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene

C16H15FO4S2 — CID 141207433

IUPAC[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
SMILESC=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15FO4S2/c1-2-13-16(17,22(18,19)14-9-5-3-6-10-14)23(20,21)15-11-7-4-8-12-15/h2-12H,1,13H2
InChIKeyIJPKHBZMMRRWIH-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.13
Rot. Bonds6

About [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene

[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene (PubChem CID 141207433) has the molecular formula C16H15FO4S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
PubChem CID141207433
Molecular FormulaC16H15FO4S2
Molecular Weight354.42 g/mol
Exact Mass354.04
IUPAC Name[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
SMILESC=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15FO4S2/c1-2-13-16(17,22(18,19)14-9-5-3-6-10-14)23(20,21)15-11-7-4-8-12-15/h2-12H,1,13H2
InChIKeyIJPKHBZMMRRWIH-UHFFFAOYSA-N
XLogP3.13
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)pent-4-en-2-ylbenzene
CID 25111406
[2-(benzenesulfonyl)-2-benzylpent-4-enyl]benzene
CID 102026449
3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine
CID 86034607
ethane;trifluoromethylsulfonylbenzene
CID 144556552
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene
CID 135071138
N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
CID 102494666
[2-(benzenesulfonyl)-2-benzylbut-3-enyl]benzene
CID 71382071
[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
CID 16744218
N-(3-hydroxyhexa-1,5-dien-3-yl)benzenesulfonamide
CID 69095347
N-(2-hydroxy-2-phenylpent-4-enyl)-2-methylpropane-2-sulfonamide
CID 102043544
triiodomethylsulfonylbenzene
CID 22887646

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene (CID 141207433) is [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene is C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene?
The InChIKey is IJPKHBZMMRRWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S2/c1-2-13-16(17,22(18,19)14-9-5-3-6-10-14)23(20,21)15-11-7-4-8-12-15/h2-12H,1,13H2.
What are the key properties of [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene?
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene has a molecular weight of 354.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene is sourced from PubChem (CID 141207433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).