6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C20H19IO2S — CID 18933968

IUPAC6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(I)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H19IO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
InChIKeyBZJCRMFNKRMRBF-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.18
Rot. Bonds3

About 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 18933968) has the molecular formula C20H19IO2S and a molecular weight of 450.34 g/mol. Its IUPAC name is 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID18933968
Molecular FormulaC20H19IO2S
Molecular Weight450.34 g/mol
Exact Mass450.02
IUPAC Name6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(I)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H19IO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
InChIKeyBZJCRMFNKRMRBF-UHFFFAOYSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene 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

N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933915
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 59981648

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 18933968) is 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(I)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is BZJCRMFNKRMRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3.
What are the key properties of 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 450.34 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 18933968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).