acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid

C14H13ClO8S2 — CID 158334068

IUPACacetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid
SMILESCC(=O)Cl.O=C(O)C1=C(C(=O)O)CSC1.O=C1OC(=O)C2=C1CSC2
InChIInChI=1S/C6H6O4S.C6H4O3S.C2H3ClO/c7-5(8)3-1-11-2-4(3)6(9)10;7-5-3-1-10-2-4(3)6(8)9-5;1-2(3)4/h1-2H2,(H,7,8)(H,9,10);1-2H2;1H3
InChIKeyGQJDHMSDDHSGFP-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.08
Rot. Bonds2

About acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid

acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid (PubChem CID 158334068) has the molecular formula C14H13ClO8S2 and a molecular weight of 408.84 g/mol. Its IUPAC name is acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Nameacetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid
PubChem CID158334068
Molecular FormulaC14H13ClO8S2
Molecular Weight408.84 g/mol
Exact Mass407.97
IUPAC Nameacetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid
SMILESCC(=O)Cl.O=C(O)C1=C(C(=O)O)CSC1.O=C1OC(=O)C2=C1CSC2
InChIInChI=1S/C6H6O4S.C6H4O3S.C2H3ClO/c7-5(8)3-1-11-2-4(3)6(9)10;7-5-3-1-10-2-4(3)6(8)9-5;1-2(3)4/h1-2H2,(H,7,8)(H,9,10);1-2H2;1H3
InChIKeyGQJDHMSDDHSGFP-UHFFFAOYSA-N
XLogP1.08
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid?
The IUPAC name of acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid (CID 158334068) is acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid.
What is the SMILES notation for acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid?
The canonical SMILES for acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid is CC(=O)Cl.O=C(O)C1=C(C(=O)O)CSC1.O=C1OC(=O)C2=C1CSC2.
What is the InChIKey of acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid?
The InChIKey is GQJDHMSDDHSGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C6H4O3S.C2H3ClO/c7-5(8)3-1-11-2-4(3)6(9)10;7-5-3-1-10-2-4(3)6(8)9-5;1-2(3)4/h1-2H2,(H,7,8)(H,9,10);1-2H2;1H3.
What are the key properties of acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid?
acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid has a molecular weight of 408.84 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,5-dihydrothiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 158334068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).