ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20O4S — CID 139948523

IUPACethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C17H20O4S/c1-3-21-16(18)15-10-13-8-9-17(15,11-13)22(19,20)14-6-4-12(2)5-7-14/h4-9,13,15H,3,10-11H2,1-2H3
InChIKeyWASCWTSEVRXHMA-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139948523) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139948523
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C17H20O4S/c1-3-21-16(18)15-10-13-8-9-17(15,11-13)22(19,20)14-6-4-12(2)5-7-14/h4-9,13,15H,3,10-11H2,1-2H3
InChIKeyWASCWTSEVRXHMA-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
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 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510791
ethyl (1S,2R,3R)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510792
Cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174373102
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139948523) is ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1CC2C=CC1(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WASCWTSEVRXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-3-21-16(18)15-10-13-8-9-17(15,11-13)22(19,20)14-6-4-12(2)5-7-14/h4-9,13,15H,3,10-11H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 320.41 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 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139948523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).