(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal

C16H14F2O3S — CID 11681372

IUPAC(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc([C@@H](CC=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14F2O3S/c1-22(20,21)15-4-2-11(3-5-15)16(6-7-19)12-8-13(17)10-14(18)9-12/h2-5,7-10,16H,6H2,1H3/t16-/m1/s1
InChIKeyJGXXSYWEBKUHAR-MRXNPFEDSA-N
MW324.35 g/mol
LogP3.09
Rot. Bonds5

About (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal

(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal (PubChem CID 11681372) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal
PubChem CID11681372
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc([C@@H](CC=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14F2O3S/c1-22(20,21)15-4-2-11(3-5-15)16(6-7-19)12-8-13(17)10-14(18)9-12/h2-5,7-10,16H,6H2,1H3/t16-/m1/s1
InChIKeyJGXXSYWEBKUHAR-MRXNPFEDSA-N
XLogP3.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal?
The IUPAC name of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal (CID 11681372) is (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal.
What is the SMILES notation for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal?
The canonical SMILES for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal is CS(=O)(=O)c1ccc([C@@H](CC=O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal?
The InChIKey is JGXXSYWEBKUHAR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14F2O3S/c1-22(20,21)15-4-2-11(3-5-15)16(6-7-19)12-8-13(17)10-14(18)9-12/h2-5,7-10,16H,6H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal?
(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal has a molecular weight of 324.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanal is sourced from PubChem (CID 11681372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).