ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate

C19H24F2O4S — CID 58328485

IUPACethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate
SMILESCCCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1
InChIInChI=1S/C19H24F2O4S/c1-3-9-26(23,24)15-7-5-14(6-8-15)16(19(22)25-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+
InChIKeyJBORSMIEAMJWBL-CQJSWYMESA-N
MW386.46 g/mol
LogP3.90
Rot. Bonds7

About ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate

ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate (PubChem CID 58328485) has the molecular formula C19H24F2O4S and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate
PubChem CID58328485
Molecular FormulaC19H24F2O4S
Molecular Weight386.46 g/mol
Exact Mass386.14
IUPAC Nameethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate
SMILESCCCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1
InChIInChI=1S/C19H24F2O4S/c1-3-9-26(23,24)15-7-5-14(6-8-15)16(19(22)25-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+
InChIKeyJBORSMIEAMJWBL-CQJSWYMESA-N
XLogP3.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate (CID 58328485) is ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate is CCCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate?
The InChIKey is JBORSMIEAMJWBL-CQJSWYMESA-N. The full InChI is InChI=1S/C19H24F2O4S/c1-3-9-26(23,24)15-7-5-14(6-8-15)16(19(22)25-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+.
What are the key properties of ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate?
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate has a molecular weight of 386.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 58328485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).