[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate

C12H16FNO3S — CID 141432375

IUPAC[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)O[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C12H16FNO3S/c13-11-8-14-7-6-12(11)17-18(15,16)9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1
InChIKeyLNUHKTPSCPBPPS-NWDGAFQWSA-N
MW273.33 g/mol
LogP1.23
Rot. Bonds4

About [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate

[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate (PubChem CID 141432375) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate
PubChem CID141432375
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)O[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C12H16FNO3S/c13-11-8-14-7-6-12(11)17-18(15,16)9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1
InChIKeyLNUHKTPSCPBPPS-NWDGAFQWSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate?
The IUPAC name of [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate (CID 141432375) is [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate.
What is the SMILES notation for [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate?
The canonical SMILES for [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)O[C@@H]1CCNC[C@@H]1F.
What is the InChIKey of [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate?
The InChIKey is LNUHKTPSCPBPPS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-11-8-14-7-6-12(11)17-18(15,16)9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1.
What are the key properties of [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate?
[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate has a molecular weight of 273.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate is sourced from PubChem (CID 141432375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).