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

C20H17F3O5S — CID 59052519

IUPACmethyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-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]1c1ccccc1
InChIInChI=1S/C20H17F3O5S/c1-12-8-10-14(11-9-12)29(25,26)17-15(13-6-4-3-5-7-13)16(19(24)27-2)28-18(17)20(21,22)23/h3-11,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyJPSLHTYVAIZXSS-JKSUJKDBSA-N
MW426.41 g/mol
LogP3.90
Rot. Bonds4

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

methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (PubChem CID 59052519) has the molecular formula C20H17F3O5S and a molecular weight of 426.41 g/mol. Its IUPAC name is methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
PubChem CID59052519
Molecular FormulaC20H17F3O5S
Molecular Weight426.41 g/mol
Exact Mass426.07
IUPAC Namemethyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-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]1c1ccccc1
InChIInChI=1S/C20H17F3O5S/c1-12-8-10-14(11-9-12)29(25,26)17-15(13-6-4-3-5-7-13)16(19(24)27-2)28-18(17)20(21,22)23/h3-11,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyJPSLHTYVAIZXSS-JKSUJKDBSA-N
XLogP3.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The IUPAC name of methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (CID 59052519) is methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-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]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The InChIKey is JPSLHTYVAIZXSS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H17F3O5S/c1-12-8-10-14(11-9-12)29(25,26)17-15(13-6-4-3-5-7-13)16(19(24)27-2)28-18(17)20(21,22)23/h3-11,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate has a molecular weight of 426.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is sourced from PubChem (CID 59052519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).