[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate

C20H22FNO4S — CID 12985731

IUPAC[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C=O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-2-8-19(9-3-15)27(24,25)26-13-17-12-22(14-23)11-10-20(17)16-4-6-18(21)7-5-16/h2-9,14,17,20H,10-13H2,1H3
InChIKeyMYBSTDAGFQPZFZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.10
Rot. Bonds6

About [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate

[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12985731) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID12985731
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C=O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-2-8-19(9-3-15)27(24,25)26-13-17-12-22(14-23)11-10-20(17)16-4-6-18(21)7-5-16/h2-9,14,17,20H,10-13H2,1H3
InChIKeyMYBSTDAGFQPZFZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (CID 12985731) is [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C=O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MYBSTDAGFQPZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-2-8-19(9-3-15)27(24,25)26-13-17-12-22(14-23)11-10-20(17)16-4-6-18(21)7-5-16/h2-9,14,17,20H,10-13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
[4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 391.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12985731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).