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

C20H16ClF3O5S — CID 72501636

IUPACmethyl 3-(3-chlorophenyl)-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)C1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClF3O5S/c1-11-6-8-14(9-7-11)30(26,27)17-15(12-4-3-5-13(21)10-12)16(19(25)28-2)29-18(17)20(22,23)24/h3-10,15-16H,1-2H3
InChIKeyPSHWCZKXTWBZMW-UHFFFAOYSA-N
MW460.86 g/mol
LogP4.55
Rot. Bonds4

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

methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (PubChem CID 72501636) has the molecular formula C20H16ClF3O5S and a molecular weight of 460.86 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
PubChem CID72501636
Molecular FormulaC20H16ClF3O5S
Molecular Weight460.86 g/mol
Exact Mass460.04
IUPAC Namemethyl 3-(3-chlorophenyl)-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)C1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClF3O5S/c1-11-6-8-14(9-7-11)30(26,27)17-15(12-4-3-5-13(21)10-12)16(19(25)28-2)29-18(17)20(22,23)24/h3-10,15-16H,1-2H3
InChIKeyPSHWCZKXTWBZMW-UHFFFAOYSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate (CID 72501636) is methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-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)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
The InChIKey is PSHWCZKXTWBZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O5S/c1-11-6-8-14(9-7-11)30(26,27)17-15(12-4-3-5-13(21)10-12)16(19(25)28-2)29-18(17)20(22,23)24/h3-10,15-16H,1-2H3.
What are the key properties of methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate?
methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate has a molecular weight of 460.86 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate is sourced from PubChem (CID 72501636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).