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

C26H21F3O4S — CID 59052377

IUPAC[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C(=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/t21-,23+/m0/s1
InChIKeyVEKHXAZSBSHVGS-JTHBVZDNSA-N
MW486.51 g/mol
LogP5.92
Rot. Bonds5

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

[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 59052377) has the molecular formula C26H21F3O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID59052377
Molecular FormulaC26H21F3O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC Name[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C(=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/t21-,23+/m0/s1
InChIKeyVEKHXAZSBSHVGS-JTHBVZDNSA-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 [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 59052377) is [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is Cc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is VEKHXAZSBSHVGS-JTHBVZDNSA-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/t21-,23+/m0/s1.
What are the key properties of [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
[(2R,3S)-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 [(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 59052377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).