argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate

C13H14ArNO6S- — CID 158073389

IUPACargon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1.[Ar]
InChIInChI=1S/C13H15NO6S.Ar/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18;/h3-7,9-10H,2,8H2,1H3,(H,17,18);/p-1/t9-,10-;/m0./s1
InChIKeyQAWZKISSAQZFIW-IYPAPVHQSA-M
MW352.27 g/mol
LogP1.08
Rot. Bonds5

About argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate

argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate (PubChem CID 158073389) has the molecular formula C13H14ArNO6S- and a molecular weight of 352.27 g/mol. Its IUPAC name is argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate.

Molecular Properties

Compound Nameargon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
PubChem CID158073389
Molecular FormulaC13H14ArNO6S-
Molecular Weight352.27 g/mol
Exact Mass352.02
IUPAC Nameargon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1.[Ar]
InChIInChI=1S/C13H15NO6S.Ar/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18;/h3-7,9-10H,2,8H2,1H3,(H,17,18);/p-1/t9-,10-;/m0./s1
InChIKeyQAWZKISSAQZFIW-IYPAPVHQSA-M
XLogP1.08
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The IUPAC name of argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate (CID 158073389) is argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate.
What is the SMILES notation for argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The canonical SMILES for argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate is CCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1.[Ar].
What is the InChIKey of argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The InChIKey is QAWZKISSAQZFIW-IYPAPVHQSA-M. The full InChI is InChI=1S/C13H15NO6S.Ar/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18;/h3-7,9-10H,2,8H2,1H3,(H,17,18);/p-1/t9-,10-;/m0./s1.
What are the key properties of argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate has a molecular weight of 352.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for argon;(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate is sourced from PubChem (CID 158073389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).