pyridin-1-ium-1-ylmethanesulfinate chloride

C6H7ClNO2S- — CID 174846939

IUPACpyridin-1-ium-1-ylmethanesulfinate chloride
SMILESO=S([O-])C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H7NO2S.ClH/c8-10(9)6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/p-1
InChIKeyAUCNAKPSIWRJPS-UHFFFAOYSA-M
MW192.65 g/mol
LogP-3.19
Rot. Bonds2

About pyridin-1-ium-1-ylmethanesulfinate chloride

pyridin-1-ium-1-ylmethanesulfinate chloride (PubChem CID 174846939) has the molecular formula C6H7ClNO2S- and a molecular weight of 192.65 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethanesulfinate chloride.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethanesulfinate chloride
PubChem CID174846939
Molecular FormulaC6H7ClNO2S-
Molecular Weight192.65 g/mol
Exact Mass191.99
IUPAC Namepyridin-1-ium-1-ylmethanesulfinate chloride
SMILESO=S([O-])C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H7NO2S.ClH/c8-10(9)6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/p-1
InChIKeyAUCNAKPSIWRJPS-UHFFFAOYSA-M
XLogP-3.19
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethanesulfinate chloride?
The IUPAC name of pyridin-1-ium-1-ylmethanesulfinate chloride (CID 174846939) is pyridin-1-ium-1-ylmethanesulfinate chloride.
What is the SMILES notation for pyridin-1-ium-1-ylmethanesulfinate chloride?
The canonical SMILES for pyridin-1-ium-1-ylmethanesulfinate chloride is O=S([O-])C[n+]1ccccc1.[Cl-].
What is the InChIKey of pyridin-1-ium-1-ylmethanesulfinate chloride?
The InChIKey is AUCNAKPSIWRJPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2S.ClH/c8-10(9)6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/p-1.
What are the key properties of pyridin-1-ium-1-ylmethanesulfinate chloride?
pyridin-1-ium-1-ylmethanesulfinate chloride has a molecular weight of 192.65 g/mol, XLogP of -3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethanesulfinate chloride is sourced from PubChem (CID 174846939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).