sodium 2-methoxycarbonylthiophene-3-sulfinate

C6H5NaO4S2 — CID 130862414

IUPACsodium 2-methoxycarbonylthiophene-3-sulfinate
SMILESCOC(=O)c1sccc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-10-6(7)5-4(12(8)9)2-3-11-5;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyGAUXVCRAJYRAFT-UHFFFAOYSA-M
MW228.23 g/mol
LogP-2.22
Rot. Bonds2

About sodium 2-methoxycarbonylthiophene-3-sulfinate

sodium 2-methoxycarbonylthiophene-3-sulfinate (PubChem CID 130862414) has the molecular formula C6H5NaO4S2 and a molecular weight of 228.23 g/mol. Its IUPAC name is sodium 2-methoxycarbonylthiophene-3-sulfinate.

Molecular Properties

Compound Namesodium 2-methoxycarbonylthiophene-3-sulfinate
PubChem CID130862414
Molecular FormulaC6H5NaO4S2
Molecular Weight228.23 g/mol
Exact Mass227.95
IUPAC Namesodium 2-methoxycarbonylthiophene-3-sulfinate
SMILESCOC(=O)c1sccc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-10-6(7)5-4(12(8)9)2-3-11-5;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyGAUXVCRAJYRAFT-UHFFFAOYSA-M
XLogP-2.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-2.22
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-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
sodium 4-methoxycarbonylpyridine-3-sulfinate
CID 139269829
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
methyl 3-(1-iodoethyl)thiophene-2-carboxylate
CID 54326212
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfinamoyl]thiophene-2-carboxylate
CID 57231204
methyl 3-but-3-ynylthiophene-2-carboxylate
CID 165180469
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxycarbonylthiophene-3-sulfinate?
The IUPAC name of sodium 2-methoxycarbonylthiophene-3-sulfinate (CID 130862414) is sodium 2-methoxycarbonylthiophene-3-sulfinate.
What is the SMILES notation for sodium 2-methoxycarbonylthiophene-3-sulfinate?
The canonical SMILES for sodium 2-methoxycarbonylthiophene-3-sulfinate is COC(=O)c1sccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methoxycarbonylthiophene-3-sulfinate?
The InChIKey is GAUXVCRAJYRAFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S2.Na/c1-10-6(7)5-4(12(8)9)2-3-11-5;/h2-3H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-methoxycarbonylthiophene-3-sulfinate?
sodium 2-methoxycarbonylthiophene-3-sulfinate has a molecular weight of 228.23 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxycarbonylthiophene-3-sulfinate is sourced from PubChem (CID 130862414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).