3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole

C28H21FINO3S — CID 102308227

IUPAC3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)N2OC(c3ccccc3)(c3ccccc3)C(I)=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H21FINO3S/c1-20-12-18-25(19-13-20)35(32,33)31-26(21-14-16-24(29)17-15-21)27(30)28(34-31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3
InChIKeyCCPJAIGEBKCPKS-UHFFFAOYSA-N
MW597.45 g/mol
LogP6.82
Rot. Bonds5

About 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole

3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole (PubChem CID 102308227) has the molecular formula C28H21FINO3S and a molecular weight of 597.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole
PubChem CID102308227
Molecular FormulaC28H21FINO3S
Molecular Weight597.45 g/mol
Exact Mass597.03
IUPAC Name3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)N2OC(c3ccccc3)(c3ccccc3)C(I)=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H21FINO3S/c1-20-12-18-25(19-13-20)35(32,33)31-26(21-14-16-24(29)17-15-21)27(30)28(34-31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3
InChIKeyCCPJAIGEBKCPKS-UHFFFAOYSA-N
XLogP6.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
5,5-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazole
CID 102308221
(1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 11699339
4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 71623276
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 101493504
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
5-methyl-1-(4-methylphenyl)sulfonyl-6-phenyl-2H-pyridine
CID 102581556
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 12531782
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole (CID 102308227) is 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole is Cc1ccc(S(=O)(=O)N2OC(c3ccccc3)(c3ccccc3)C(I)=C2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole?
The InChIKey is CCPJAIGEBKCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FINO3S/c1-20-12-18-25(19-13-20)35(32,33)31-26(21-14-16-24(29)17-15-21)27(30)28(34-31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole?
3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole has a molecular weight of 597.45 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-iodo-2-(4-methylphenyl)sulfonyl-5,5-diphenyl-1,2-oxazole is sourced from PubChem (CID 102308227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).