sodium 4-methoxycarbonylpyridine-3-sulfinate

C7H6NNaO4S — CID 139269829

IUPACsodium 4-methoxycarbonylpyridine-3-sulfinate
SMILESCOC(=O)c1ccncc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c1-12-7(9)5-2-3-8-4-6(5)13(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyBUGZQUUAJVHRJI-UHFFFAOYSA-M
MW223.18 g/mol
LogP-2.89
Rot. Bonds2

About sodium 4-methoxycarbonylpyridine-3-sulfinate

sodium 4-methoxycarbonylpyridine-3-sulfinate (PubChem CID 139269829) has the molecular formula C7H6NNaO4S and a molecular weight of 223.18 g/mol. Its IUPAC name is sodium 4-methoxycarbonylpyridine-3-sulfinate.

Molecular Properties

Compound Namesodium 4-methoxycarbonylpyridine-3-sulfinate
PubChem CID139269829
Molecular FormulaC7H6NNaO4S
Molecular Weight223.18 g/mol
Exact Mass222.99
IUPAC Namesodium 4-methoxycarbonylpyridine-3-sulfinate
SMILESCOC(=O)c1ccncc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c1-12-7(9)5-2-3-8-4-6(5)13(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyBUGZQUUAJVHRJI-UHFFFAOYSA-M
XLogP-2.89
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 3-(ethenylamino)pyridine-4-carboxylate
CID 144656396
methyl 3-anilinopyridine-4-carboxylate
CID 14221935
sodium 2-methoxycarbonylthiophene-3-sulfinate
CID 130862414
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxycarbonylpyridine-3-sulfinate?
The IUPAC name of sodium 4-methoxycarbonylpyridine-3-sulfinate (CID 139269829) is sodium 4-methoxycarbonylpyridine-3-sulfinate.
What is the SMILES notation for sodium 4-methoxycarbonylpyridine-3-sulfinate?
The canonical SMILES for sodium 4-methoxycarbonylpyridine-3-sulfinate is COC(=O)c1ccncc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methoxycarbonylpyridine-3-sulfinate?
The InChIKey is BUGZQUUAJVHRJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S.Na/c1-12-7(9)5-2-3-8-4-6(5)13(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-methoxycarbonylpyridine-3-sulfinate?
sodium 4-methoxycarbonylpyridine-3-sulfinate has a molecular weight of 223.18 g/mol, XLogP of -2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxycarbonylpyridine-3-sulfinate is sourced from PubChem (CID 139269829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).