[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene

C21H22O4S2 — CID 11732168

IUPAC[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene
SMILESC=C(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C21H22O4S2/c1-16(2)20-15-21(14-17(20)3,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,20H,1,3,14-15H2,2H3
InChIKeyVAERWKRIZUDYIE-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.17
Rot. Bonds5

About [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene

[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene (PubChem CID 11732168) has the molecular formula C21H22O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene
PubChem CID11732168
Molecular FormulaC21H22O4S2
Molecular Weight402.54 g/mol
Exact Mass402.10
IUPAC Name[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene
SMILESC=C(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C21H22O4S2/c1-16(2)20-15-21(14-17(20)3,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,20H,1,3,14-15H2,2H3
InChIKeyVAERWKRIZUDYIE-UHFFFAOYSA-N
XLogP4.17
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.17
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

Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Ditosylmethane
CID 275690
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
1,1'-(1,1-Cyclopentanediyldisulfonyl)bis(4-methylbenzene)
CID 1380164
Benzene, 1,1'-[cyclopentylidenebis(sulfonyl)]bis-
CID 1380165
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
4,4'-(Cyclopropanedisulfonyl)bis(methylbenzene)
CID 1897336
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
p,p'-Dicumylsulfone
CID 93843
1-[(E)-2-benzylsulfonylethenyl]sulfanyl-4-methylbenzene
CID 44156985

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene (CID 11732168) is [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene is C=C(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C.
What is the InChIKey of [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene?
The InChIKey is VAERWKRIZUDYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S2/c1-16(2)20-15-21(14-17(20)3,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,20H,1,3,14-15H2,2H3.
What are the key properties of [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene?
[1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene has a molecular weight of 402.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-methylidene-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene is sourced from PubChem (CID 11732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).