methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate

C21H19F3O5S — CID 59052379

IUPACmethyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H19F3O5S/c1-12-4-8-14(9-5-12)16-17(20(25)28-3)29-19(21(22,23)24)18(16)30(26,27)15-10-6-13(2)7-11-15/h4-11,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyYOTKFFAZSHEHBE-DLBZAZTESA-N
MW440.44 g/mol
LogP4.21
Rot. Bonds4

About methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate

methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (PubChem CID 59052379) has the molecular formula C21H19F3O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
PubChem CID59052379
Molecular FormulaC21H19F3O5S
Molecular Weight440.44 g/mol
Exact Mass440.09
IUPAC Namemethyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H19F3O5S/c1-12-4-8-14(9-5-12)16-17(20(25)28-3)29-19(21(22,23)24)18(16)30(26,27)15-10-6-13(2)7-11-15/h4-11,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyYOTKFFAZSHEHBE-DLBZAZTESA-N
XLogP4.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052377
[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052517
methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052519
methyl (2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052672
methyl (2R,3S)-3-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052805
methyl (2R,3S)-3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052807
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3H-furan-2-one
CID 10471937
3-(4,4-Difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542195
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (CID 59052379) is methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is COC(=O)[C@@H]1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The InChIKey is YOTKFFAZSHEHBE-DLBZAZTESA-N. The full InChI is InChI=1S/C21H19F3O5S/c1-12-4-8-14(9-5-12)16-17(20(25)28-3)29-19(21(22,23)24)18(16)30(26,27)15-10-6-13(2)7-11-15/h4-11,16-17H,1-3H3/t16-,17+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is sourced from PubChem (CID 59052379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).