3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid

C16H22FNO4S — CID 58794630

IUPAC3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESCC(=O)C1(c2ccc(F)cc2)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C16H22FNO4S/c1-13(19)16(14-3-5-15(17)6-4-14)7-10-18(11-8-16)9-2-12-23(20,21)22/h3-6H,2,7-12H2,1H3,(H,20,21,22)
InChIKeyYGOQCINCLCTLAQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.03
Rot. Bonds6

About 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid

3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid (PubChem CID 58794630) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid
PubChem CID58794630
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESCC(=O)C1(c2ccc(F)cc2)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C16H22FNO4S/c1-13(19)16(14-3-5-15(17)6-4-14)7-10-18(11-8-16)9-2-12-23(20,21)22/h3-6H,2,7-12H2,1H3,(H,20,21,22)
InChIKeyYGOQCINCLCTLAQ-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid (CID 58794630) is 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid is CC(=O)C1(c2ccc(F)cc2)CCN(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid?
The InChIKey is YGOQCINCLCTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-13(19)16(14-3-5-15(17)6-4-14)7-10-18(11-8-16)9-2-12-23(20,21)22/h3-6H,2,7-12H2,1H3,(H,20,21,22).
What are the key properties of 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid?
3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid has a molecular weight of 343.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58794630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).