2H-pyran-6-sulfinate

C5H5O3S- — CID 23299503

IUPAC2H-pyran-6-sulfinate
SMILESO=S([O-])C1=CC=CCO1
InChIInChI=1S/C5H6O3S/c6-9(7)5-3-1-2-4-8-5/h1-3H,4H2,(H,6,7)/p-1
InChIKeyJXTZFTHQEWEULW-UHFFFAOYSA-M
MW145.16 g/mol
LogP0.29
Rot. Bonds1

About 2H-pyran-6-sulfinate

2H-pyran-6-sulfinate (PubChem CID 23299503) has the molecular formula C5H5O3S- and a molecular weight of 145.16 g/mol. Its IUPAC name is 2H-pyran-6-sulfinate.

Molecular Properties

Compound Name2H-pyran-6-sulfinate
PubChem CID23299503
Molecular FormulaC5H5O3S-
Molecular Weight145.16 g/mol
Exact Mass145.00
IUPAC Name2H-pyran-6-sulfinate
SMILESO=S([O-])C1=CC=CCO1
InChIInChI=1S/C5H6O3S/c6-9(7)5-3-1-2-4-8-5/h1-3H,4H2,(H,6,7)/p-1
InChIKeyJXTZFTHQEWEULW-UHFFFAOYSA-M
XLogP0.29
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2H-pyran-6-sulfinate?
The IUPAC name of 2H-pyran-6-sulfinate (CID 23299503) is 2H-pyran-6-sulfinate.
What is the SMILES notation for 2H-pyran-6-sulfinate?
The canonical SMILES for 2H-pyran-6-sulfinate is O=S([O-])C1=CC=CCO1.
What is the InChIKey of 2H-pyran-6-sulfinate?
The InChIKey is JXTZFTHQEWEULW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O3S/c6-9(7)5-3-1-2-4-8-5/h1-3H,4H2,(H,6,7)/p-1.
What are the key properties of 2H-pyran-6-sulfinate?
2H-pyran-6-sulfinate has a molecular weight of 145.16 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyran-6-sulfinate is sourced from PubChem (CID 23299503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).