[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

C26H21F3O4S — CID 72501384

IUPAC[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)OC2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21F3O4S/c1-16-8-12-18(13-9-16)21-23(22(30)19-6-4-3-5-7-19)33-25(26(27,28)29)24(21)34(31,32)20-14-10-17(2)11-15-20/h3-15,21,23H,1-2H3
InChIKeyVEKHXAZSBSHVGS-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.92
Rot. Bonds5

About [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 72501384) has the molecular formula C26H21F3O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID72501384
Molecular FormulaC26H21F3O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC Name[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)OC2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21F3O4S/c1-16-8-12-18(13-9-16)21-23(22(30)19-6-4-3-5-7-19)33-25(26(27,28)29)24(21)34(31,32)20-14-10-17(2)11-15-20/h3-15,21,23H,1-2H3
InChIKeyVEKHXAZSBSHVGS-UHFFFAOYSA-N
XLogP5.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 72501384) is [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is Cc1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)OC2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is VEKHXAZSBSHVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4S/c1-16-8-12-18(13-9-16)21-23(22(30)19-6-4-3-5-7-19)33-25(26(27,28)29)24(21)34(31,32)20-14-10-17(2)11-15-20/h3-15,21,23H,1-2H3.
What are the key properties of [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
[3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 486.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 72501384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).