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

C26H21F3O5S — CID 59052670

IUPAC[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21F3O5S/c1-16-8-14-20(15-9-16)35(31,32)24-21(17-10-12-19(33-2)13-11-17)23(34-25(24)26(27,28)29)22(30)18-6-4-3-5-7-18/h3-15,21,23H,1-2H3/t21-,23+/m0/s1
InChIKeyAKJDOUNKUTZFMZ-JTHBVZDNSA-N
MW502.51 g/mol
LogP5.62
Rot. Bonds6

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

[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 59052670) has the molecular formula C26H21F3O5S and a molecular weight of 502.51 g/mol. Its IUPAC name is [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID59052670
Molecular FormulaC26H21F3O5S
Molecular Weight502.51 g/mol
Exact Mass502.11
IUPAC Name[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21F3O5S/c1-16-8-14-20(15-9-16)35(31,32)24-21(17-10-12-19(33-2)13-11-17)23(34-25(24)26(27,28)29)22(30)18-6-4-3-5-7-18/h3-15,21,23H,1-2H3/t21-,23+/m0/s1
InChIKeyAKJDOUNKUTZFMZ-JTHBVZDNSA-N
XLogP5.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 59052670) is [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is COc1ccc([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-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is AKJDOUNKUTZFMZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H21F3O5S/c1-16-8-14-20(15-9-16)35(31,32)24-21(17-10-12-19(33-2)13-11-17)23(34-25(24)26(27,28)29)22(30)18-6-4-3-5-7-18/h3-15,21,23H,1-2H3/t21-,23+/m0/s1.
What are the key properties of [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 502.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 59052670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).