ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H17FO4S — CID 102456409

IUPACethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H17FO4S/c1-2-21-16(18)14-10-3-4-11(9-10)15(14)22(19,20)13-7-5-12(17)6-8-13/h3-8,10-11,14-15H,2,9H2,1H3/t10-,11+,14-,15+/m0/s1
InChIKeyZGDHMEXXACAICO-IDTSFGKNSA-N
MW324.37 g/mol
LogP2.35
Rot. Bonds4

About ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102456409) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102456409
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Nameethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H17FO4S/c1-2-21-16(18)14-10-3-4-11(9-10)15(14)22(19,20)13-7-5-12(17)6-8-13/h3-8,10-11,14-15H,2,9H2,1H3/t10-,11+,14-,15+/m0/s1
InChIKeyZGDHMEXXACAICO-IDTSFGKNSA-N
XLogP2.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
cis-methyl (1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344114
trans-methyl (1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344147
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
cis-methyl (1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344210
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344279
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
Methyl 4-(4-fluorophenyl)sulfonyl-3-phenylbutanoate
CID 69980737
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510791

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102456409) is ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@H](S(=O)(=O)c2ccc(F)cc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZGDHMEXXACAICO-IDTSFGKNSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-2-21-16(18)14-10-3-4-11(9-10)15(14)22(19,20)13-7-5-12(17)6-8-13/h3-8,10-11,14-15H,2,9H2,1H3/t10-,11+,14-,15+/m0/s1.
What are the key properties of ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102456409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).