3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate

C6H7O5S- — CID 154662073

IUPAC3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate
SMILESCOC(=O)C1C=C(S(=O)[O-])OC1
InChIInChI=1S/C6H8O5S/c1-10-6(7)4-2-5(11-3-4)12(8)9/h2,4H,3H2,1H3,(H,8,9)/p-1
InChIKeyVGURYQKECFIDKM-UHFFFAOYSA-M
MW191.18 g/mol
LogP-0.47
Rot. Bonds2

About 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate

3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate (PubChem CID 154662073) has the molecular formula C6H7O5S- and a molecular weight of 191.18 g/mol. Its IUPAC name is 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate.

Molecular Properties

Compound Name3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate
PubChem CID154662073
Molecular FormulaC6H7O5S-
Molecular Weight191.18 g/mol
Exact Mass191.00
IUPAC Name3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate
SMILESCOC(=O)C1C=C(S(=O)[O-])OC1
InChIInChI=1S/C6H8O5S/c1-10-6(7)4-2-5(11-3-4)12(8)9/h2,4H,3H2,1H3,(H,8,9)/p-1
InChIKeyVGURYQKECFIDKM-UHFFFAOYSA-M
XLogP-0.47
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate?
The IUPAC name of 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate (CID 154662073) is 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate.
What is the SMILES notation for 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate?
The canonical SMILES for 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate is COC(=O)C1C=C(S(=O)[O-])OC1.
What is the InChIKey of 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate?
The InChIKey is VGURYQKECFIDKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O5S/c1-10-6(7)4-2-5(11-3-4)12(8)9/h2,4H,3H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate?
3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate has a molecular weight of 191.18 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate is sourced from PubChem (CID 154662073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).