(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate

C13H16FNO4S — CID 95317824

IUPAC(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate
SMILESCC(=O)N1CCC[C@H](S(=O)(=O)Oc2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO4S/c1-10(16)15-7-3-6-13(9-15)20(17,18)19-12-5-2-4-11(14)8-12/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyCRWDUXIZJMNVOM-ZDUSSCGKSA-N
MW301.34 g/mol
LogP1.55
Rot. Bonds3

About (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate

(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate (PubChem CID 95317824) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate
PubChem CID95317824
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate
SMILESCC(=O)N1CCC[C@H](S(=O)(=O)Oc2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO4S/c1-10(16)15-7-3-6-13(9-15)20(17,18)19-12-5-2-4-11(14)8-12/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyCRWDUXIZJMNVOM-ZDUSSCGKSA-N
XLogP1.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate?
The IUPAC name of (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate (CID 95317824) is (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate.
What is the SMILES notation for (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate?
The canonical SMILES for (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate is CC(=O)N1CCC[C@H](S(=O)(=O)Oc2cccc(F)c2)C1.
What is the InChIKey of (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate?
The InChIKey is CRWDUXIZJMNVOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-10(16)15-7-3-6-13(9-15)20(17,18)19-12-5-2-4-11(14)8-12/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate?
(3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate has a molecular weight of 301.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) (3S)-1-acetylpiperidine-3-sulfonate is sourced from PubChem (CID 95317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).