ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate

C16H20O4S — CID 13350799

IUPACethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O4S/c1-4-20-16(17)13-9-12(3)15(10-13)21(18,19)14-7-5-11(2)6-8-14/h5-8,13,15H,3-4,9-10H2,1-2H3
InChIKeyOWUWUNPSMRVKJD-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate

ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 13350799) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID13350799
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nameethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O4S/c1-4-20-16(17)13-9-12(3)15(10-13)21(18,19)14-7-5-11(2)6-8-14/h5-8,13,15H,3-4,9-10H2,1-2H3
InChIKeyOWUWUNPSMRVKJD-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.67
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

Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
Ethyl 2-tosylpropanoate
CID 10848678
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate (CID 13350799) is ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate is C=C1CC(C(=O)OCC)CC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is OWUWUNPSMRVKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-4-20-16(17)13-9-12(3)15(10-13)21(18,19)14-7-5-11(2)6-8-14/h5-8,13,15H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate?
ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 13350799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).