2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane

C21H16F2O3S — CID 58378831

IUPAC2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane
SMILESO=S(=O)(Cc1cccc(C2CO2)c1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H16F2O3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)27(24,25)13-14-2-1-3-16(10-14)21-12-26-21/h1-11,21H,12-13H2
InChIKeyXWMRHRHXSGOLPL-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.68
Rot. Bonds5

About 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane

2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane (PubChem CID 58378831) has the molecular formula C21H16F2O3S and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane
PubChem CID58378831
Molecular FormulaC21H16F2O3S
Molecular Weight386.42 g/mol
Exact Mass386.08
IUPAC Name2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane
SMILESO=S(=O)(Cc1cccc(C2CO2)c1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H16F2O3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)27(24,25)13-14-2-1-3-16(10-14)21-12-26-21/h1-11,21H,12-13H2
InChIKeyXWMRHRHXSGOLPL-UHFFFAOYSA-N
XLogP4.68
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

US9771320, Example 58
CID 118220764
US9771320, Example 4
CID 118220809
US9771320, Example 97
CID 118220850
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-dihydro-2-benzofuran
CID 44339126
US9771320, Example 20
CID 91820649
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 40
CID 118212173
US9771320, Example 24
CID 118212605
US9771320, Example 1
CID 118212778
4-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
CID 118219068
US9771320, Example 73
CID 118220699

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane?
The IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane (CID 58378831) is 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane?
The canonical SMILES for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane is O=S(=O)(Cc1cccc(C2CO2)c1)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane?
The InChIKey is XWMRHRHXSGOLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)27(24,25)13-14-2-1-3-16(10-14)21-12-26-21/h1-11,21H,12-13H2.
What are the key properties of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane?
2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane has a molecular weight of 386.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane is sourced from PubChem (CID 58378831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).