(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate

C7H11FNO5S- — CID 135355604

IUPAC(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate
SMILESO=C(O)N1CCC(F)C(OCS(=O)[O-])C1
InChIInChI=1S/C7H12FNO5S/c8-5-1-2-9(7(10)11)3-6(5)14-4-15(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)/p-1
InChIKeySSPCMEOLUFQLLP-UHFFFAOYSA-M
MW240.23 g/mol
LogP-0.07
Rot. Bonds3

About (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate

(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate (PubChem CID 135355604) has the molecular formula C7H11FNO5S- and a molecular weight of 240.23 g/mol. Its IUPAC name is (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate.

Molecular Properties

Compound Name(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate
PubChem CID135355604
Molecular FormulaC7H11FNO5S-
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate
SMILESO=C(O)N1CCC(F)C(OCS(=O)[O-])C1
InChIInChI=1S/C7H12FNO5S/c8-5-1-2-9(7(10)11)3-6(5)14-4-15(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)/p-1
InChIKeySSPCMEOLUFQLLP-UHFFFAOYSA-M
XLogP-0.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate?
The IUPAC name of (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate (CID 135355604) is (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate.
What is the SMILES notation for (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate?
The canonical SMILES for (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate is O=C(O)N1CCC(F)C(OCS(=O)[O-])C1.
What is the InChIKey of (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate?
The InChIKey is SSPCMEOLUFQLLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12FNO5S/c8-5-1-2-9(7(10)11)3-6(5)14-4-15(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)/p-1.
What are the key properties of (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate?
(1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate has a molecular weight of 240.23 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-4-fluoropiperidin-3-yl)oxymethanesulfinate is sourced from PubChem (CID 135355604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).