2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan

C25H20F3IO3S — CID 164685342

IUPAC2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)OC(CI)(c3ccccc3)C2)cc1
InChIInChI=1S/C25H20F3IO3S/c1-17-7-13-21(14-8-17)33(30,31)22-15-24(16-29,19-5-3-2-4-6-19)32-23(22)18-9-11-20(12-10-18)25(26,27)28/h2-14H,15-16H2,1H3
InChIKeyLCJKQQVJQINVCI-UHFFFAOYSA-N
MW584.40 g/mol
LogP6.91
Rot. Bonds5

About 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan

2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan (PubChem CID 164685342) has the molecular formula C25H20F3IO3S and a molecular weight of 584.40 g/mol. Its IUPAC name is 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan.

Molecular Properties

Compound Name2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan
PubChem CID164685342
Molecular FormulaC25H20F3IO3S
Molecular Weight584.40 g/mol
Exact Mass584.01
IUPAC Name2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)OC(CI)(c3ccccc3)C2)cc1
InChIInChI=1S/C25H20F3IO3S/c1-17-7-13-21(14-8-17)33(30,31)22-15-24(16-29,19-5-3-2-4-6-19)32-23(22)18-9-11-20(12-10-18)25(26,27)28/h2-14H,15-16H2,1H3
InChIKeyLCJKQQVJQINVCI-UHFFFAOYSA-N
XLogP6.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US9771320, Example 74
CID 118220716
US9771320, Example 58
CID 118220764
US9771320, Example 64
CID 118220767
US9771320, Example 48
CID 118220774
US9771320, Example 57
CID 118220777
US9771320, Example 49
CID 118220789
US9771320, Example 4
CID 118220809
US9771320, Example 6
CID 118220811
US9771320, Example 97
CID 118220850
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 40
CID 118212173

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan?
The IUPAC name of 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan (CID 164685342) is 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan.
What is the SMILES notation for 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan?
The canonical SMILES for 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan is Cc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)OC(CI)(c3ccccc3)C2)cc1.
What is the InChIKey of 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan?
The InChIKey is LCJKQQVJQINVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3IO3S/c1-17-7-13-21(14-8-17)33(30,31)22-15-24(16-29,19-5-3-2-4-6-19)32-23(22)18-9-11-20(12-10-18)25(26,27)28/h2-14H,15-16H2,1H3.
What are the key properties of 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan?
2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan has a molecular weight of 584.40 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan is sourced from PubChem (CID 164685342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).