2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde

C20H20O5S2 — CID 11729158

IUPAC2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CC=O
InChIInChI=1S/C20H20O5S2/c1-16-14-20(15-17(16)12-13-21,26(22,23)18-8-4-2-5-9-18)27(24,25)19-10-6-3-7-11-19/h2-11,13,17H,1,12,14-15H2
InChIKeyLQFHMWZNPKLGNE-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.19
Rot. Bonds6

About 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde

2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde (PubChem CID 11729158) has the molecular formula C20H20O5S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde
PubChem CID11729158
Molecular FormulaC20H20O5S2
Molecular Weight404.51 g/mol
Exact Mass404.08
IUPAC Name2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CC=O
InChIInChI=1S/C20H20O5S2/c1-16-14-20(15-17(16)12-13-21,26(22,23)18-8-4-2-5-9-18)27(24,25)19-10-6-3-7-11-19/h2-11,13,17H,1,12,14-15H2
InChIKeyLQFHMWZNPKLGNE-UHFFFAOYSA-N
XLogP3.19
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
CID 102329862
(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane
CID 102469207
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
(1-ethenylcyclobutyl)sulfonylbenzene
CID 13446884
[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
CID 102329851
(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035040
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2R)-2-methyloxolan-2-yl]oxane
CID 101488453
ethyl (2E)-2-[4,4-bis(benzenesulfonyl)-2-[(Z)-1-trimethylsilylprop-1-en-2-yl]cyclopentylidene]acetate
CID 11071654
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde?
The IUPAC name of 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde (CID 11729158) is 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde?
The canonical SMILES for 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde is C=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CC=O.
What is the InChIKey of 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde?
The InChIKey is LQFHMWZNPKLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S2/c1-16-14-20(15-17(16)12-13-21,26(22,23)18-8-4-2-5-9-18)27(24,25)19-10-6-3-7-11-19/h2-11,13,17H,1,12,14-15H2.
What are the key properties of 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde?
2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde has a molecular weight of 404.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde is sourced from PubChem (CID 11729158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).