piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate

C15H21F2NO3S — CID 118280653

IUPACpiperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate
SMILESO=S(=O)(C[C@H](CC(F)F)c1ccccc1)OC1CCNCC1
InChIInChI=1S/C15H21F2NO3S/c16-15(17)10-13(12-4-2-1-3-5-12)11-22(19,20)21-14-6-8-18-9-7-14/h1-5,13-15,18H,6-11H2/t13-/m0/s1
InChIKeyTXYWJQKBNVCURE-ZDUSSCGKSA-N
MW333.40 g/mol
LogP2.52
Rot. Bonds7

About piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate

piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate (PubChem CID 118280653) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate.

Molecular Properties

Compound Namepiperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate
PubChem CID118280653
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Namepiperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate
SMILESO=S(=O)(C[C@H](CC(F)F)c1ccccc1)OC1CCNCC1
InChIInChI=1S/C15H21F2NO3S/c16-15(17)10-13(12-4-2-1-3-5-12)11-22(19,20)21-14-6-8-18-9-7-14/h1-5,13-15,18H,6-11H2/t13-/m0/s1
InChIKeyTXYWJQKBNVCURE-ZDUSSCGKSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate 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 piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate?
The IUPAC name of piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate (CID 118280653) is piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate.
What is the SMILES notation for piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate?
The canonical SMILES for piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate is O=S(=O)(C[C@H](CC(F)F)c1ccccc1)OC1CCNCC1.
What is the InChIKey of piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate?
The InChIKey is TXYWJQKBNVCURE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c16-15(17)10-13(12-4-2-1-3-5-12)11-22(19,20)21-14-6-8-18-9-7-14/h1-5,13-15,18H,6-11H2/t13-/m0/s1.
What are the key properties of piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate?
piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate has a molecular weight of 333.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate is sourced from PubChem (CID 118280653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).