ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate

C16H17NO4S — CID 23631336

IUPACethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-3-21-15(18)13-9-12(2)16(10-13,11-17)22(19,20)14-7-5-4-6-8-14/h4-8,13H,2-3,9-10H2,1H3
InChIKeySALGBTAZBTXNRO-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.25
Rot. Bonds4

About ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate

ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate (PubChem CID 23631336) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate
PubChem CID23631336
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-3-21-15(18)13-9-12(2)16(10-13,11-17)22(19,20)14-7-5-4-6-8-14/h4-8,13H,2-3,9-10H2,1H3
InChIKeySALGBTAZBTXNRO-UHFFFAOYSA-N
XLogP2.25
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
Ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 13350799
Ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
CID 134916414
Ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
CID 135035884
methyl (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
CID 139040246
Cyclopentanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 86468
dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 500369

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate (CID 23631336) is ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate is C=C1CC(C(=O)OCC)CC1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is SALGBTAZBTXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-21-15(18)13-9-12(2)16(10-13,11-17)22(19,20)14-7-5-4-6-8-14/h4-8,13H,2-3,9-10H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate?
ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-3-cyano-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 23631336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).