[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate

C14H18NO4S- — CID 174606590

IUPAC[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate
SMILESCC(=O)OC1CNCC(c2ccc(CS(=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO4S/c1-10(16)19-14-6-13(7-15-8-14)12-4-2-11(3-5-12)9-20(17)18/h2-5,13-15H,6-9H2,1H3,(H,17,18)/p-1
InChIKeyMQMJCNSAWQDPTP-UHFFFAOYSA-M
MW296.37 g/mol
LogP1.07
Rot. Bonds4

About [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate

[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate (PubChem CID 174606590) has the molecular formula C14H18NO4S- and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate
PubChem CID174606590
Molecular FormulaC14H18NO4S-
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate
SMILESCC(=O)OC1CNCC(c2ccc(CS(=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO4S/c1-10(16)19-14-6-13(7-15-8-14)12-4-2-11(3-5-12)9-20(17)18/h2-5,13-15H,6-9H2,1H3,(H,17,18)/p-1
InChIKeyMQMJCNSAWQDPTP-UHFFFAOYSA-M
XLogP1.07
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate (CID 174606590) is [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate is CC(=O)OC1CNCC(c2ccc(CS(=O)[O-])cc2)C1.
What is the InChIKey of [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate?
The InChIKey is MQMJCNSAWQDPTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4S/c1-10(16)19-14-6-13(7-15-8-14)12-4-2-11(3-5-12)9-20(17)18/h2-5,13-15H,6-9H2,1H3,(H,17,18)/p-1.
What are the key properties of [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate?
[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate has a molecular weight of 296.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174606590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).