ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate

C17H22O4S — CID 67084406

IUPACethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(18)16(12-13-6-4-5-7-13)14-8-10-15(11-9-14)22(2,19)20/h8-13H,3-7H2,1-2H3
InChIKeyOUWYTGPBFUVVRD-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.23
Rot. Bonds5

About ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate

ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 67084406) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID67084406
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Nameethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(18)16(12-13-6-4-5-7-13)14-8-10-15(11-9-14)22(2,19)20/h8-13H,3-7H2,1-2H3
InChIKeyOUWYTGPBFUVVRD-UHFFFAOYSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
ethyl (E)-3-cyclohexyl-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 67084522
ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate
CID 67084586
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084595
ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
ethyl 2-(5-bromothiophen-2-yl)-3-cyclohexylprop-2-enoate
CID 67484370
ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 53318984
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate (CID 67084406) is ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is OUWYTGPBFUVVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-3-21-17(18)16(12-13-6-4-5-7-13)14-8-10-15(11-9-14)22(2,19)20/h8-13H,3-7H2,1-2H3.
What are the key properties of ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 322.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 67084406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).