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

C21H19F3O6S — CID 72501543

IUPACmethyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
SMILESCOC(=O)C1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H19F3O6S/c1-12-4-10-15(11-5-12)31(26,27)18-16(13-6-8-14(28-2)9-7-13)17(20(25)29-3)30-19(18)21(22,23)24/h4-11,16-17H,1-3H3
InChIKeyUPHRJWQIBAZFSA-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.91
Rot. Bonds5

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

methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (PubChem CID 72501543) has the molecular formula C21H19F3O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
PubChem CID72501543
Molecular FormulaC21H19F3O6S
Molecular Weight456.44 g/mol
Exact Mass456.09
IUPAC Namemethyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
SMILESCOC(=O)C1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H19F3O6S/c1-12-4-10-15(11-5-12)31(26,27)18-16(13-6-8-14(28-2)9-7-13)17(20(25)29-3)30-19(18)21(22,23)24/h4-11,16-17H,1-3H3
InChIKeyUPHRJWQIBAZFSA-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (CID 72501543) is methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is COC(=O)C1OC(C(F)(F)F)=C(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The InChIKey is UPHRJWQIBAZFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O6S/c1-12-4-10-15(11-5-12)31(26,27)18-16(13-6-8-14(28-2)9-7-13)17(20(25)29-3)30-19(18)21(22,23)24/h4-11,16-17H,1-3H3.
What are the key properties of methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate has a molecular weight of 456.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is sourced from PubChem (CID 72501543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).