3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid

C9H12O6S — CID 123808483

IUPAC3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
SMILESO=C(C=CS(=O)O)OC1COC2CCOC21
InChIInChI=1S/C9H12O6S/c10-8(2-4-16(11)12)15-7-5-14-6-1-3-13-9(6)7/h2,4,6-7,9H,1,3,5H2,(H,11,12)
InChIKeyRAFWEAWGICBDNK-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.18
Rot. Bonds3

About 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid

3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid (PubChem CID 123808483) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid.

Molecular Properties

Compound Name3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
PubChem CID123808483
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Name3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
SMILESO=C(C=CS(=O)O)OC1COC2CCOC21
InChIInChI=1S/C9H12O6S/c10-8(2-4-16(11)12)15-7-5-14-6-1-3-13-9(6)7/h2,4,6-7,9H,1,3,5H2,(H,11,12)
InChIKeyRAFWEAWGICBDNK-UHFFFAOYSA-N
XLogP-0.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid?
The IUPAC name of 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid (CID 123808483) is 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid.
What is the SMILES notation for 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid?
The canonical SMILES for 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid is O=C(C=CS(=O)O)OC1COC2CCOC21.
What is the InChIKey of 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid?
The InChIKey is RAFWEAWGICBDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S/c10-8(2-4-16(11)12)15-7-5-14-6-1-3-13-9(6)7/h2,4,6-7,9H,1,3,5H2,(H,11,12).
What are the key properties of 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid?
3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid has a molecular weight of 248.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid is sourced from PubChem (CID 123808483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).