methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate

C22H21NO6S2 — CID 10718749

IUPACmethyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
SMILESC=CC1CC(C#N)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21NO6S2/c1-3-17-14-21(16-23,20(24)29-2)15-22(17,30(25,26)18-10-6-4-7-11-18)31(27,28)19-12-8-5-9-13-19/h3-13,17H,1,14-15H2,2H3
InChIKeyJNXFDIVOTNEPPM-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.91
Rot. Bonds6

About methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate

methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate (PubChem CID 10718749) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
PubChem CID10718749
Molecular FormulaC22H21NO6S2
Molecular Weight459.55 g/mol
Exact Mass459.08
IUPAC Namemethyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
SMILESC=CC1CC(C#N)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21NO6S2/c1-3-17-14-21(16-23,20(24)29-2)15-22(17,30(25,26)18-10-6-4-7-11-18)31(27,28)19-12-8-5-9-13-19/h3-13,17H,1,14-15H2,2H3
InChIKeyJNXFDIVOTNEPPM-UHFFFAOYSA-N
XLogP2.91
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
methyl (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate
CID 23630435
Ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate
CID 23631336
Methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate
CID 101370858
ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate
CID 102293723

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate (CID 10718749) is methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate is C=CC1CC(C#N)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate?
The InChIKey is JNXFDIVOTNEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-3-17-14-21(16-23,20(24)29-2)15-22(17,30(25,26)18-10-6-4-7-11-18)31(27,28)19-12-8-5-9-13-19/h3-13,17H,1,14-15H2,2H3.
What are the key properties of methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate?
methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate is sourced from PubChem (CID 10718749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).