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

C20H16F3NO3S — CID 59052378

IUPAC(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
SMILESCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C#N)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-3-7-14(8-4-12)17-16(11-24)27-19(20(21,22)23)18(17)28(25,26)15-9-5-13(2)6-10-15/h3-10,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyDNFJUUUCWOPGHP-IRXDYDNUSA-N
MW407.41 g/mol
LogP4.56
Rot. Bonds3

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

(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile (PubChem CID 59052378) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
PubChem CID59052378
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile
SMILESCc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C#N)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-3-7-14(8-4-12)17-16(11-24)27-19(20(21,22)23)18(17)28(25,26)15-9-5-13(2)6-10-15/h3-10,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyDNFJUUUCWOPGHP-IRXDYDNUSA-N
XLogP4.56
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The IUPAC name of (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile (CID 59052378) is (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile.
What is the SMILES notation for (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The canonical SMILES for (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile is Cc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(C(F)(F)F)O[C@H]2C#N)cc1.
What is the InChIKey of (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
The InChIKey is DNFJUUUCWOPGHP-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-12-3-7-14(8-4-12)17-16(11-24)27-19(20(21,22)23)18(17)28(25,26)15-9-5-13(2)6-10-15/h3-10,16-17H,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile?
(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile has a molecular weight of 407.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonitrile is sourced from PubChem (CID 59052378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).