3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H14O7S2 — CID 22214555

IUPAC3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(S2)C1C(=O)OC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C16H14O7S2/c17-13(18)9-5-1-3-7(24-5)11(9)15(21)23-16(22)12-8-4-2-6(25-8)10(12)14(19)20/h1-12H,(H,17,18)(H,19,20)
InChIKeyNUYBNQQWNKSZRD-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.80
Rot. Bonds4

About 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22214555) has the molecular formula C16H14O7S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22214555
Molecular FormulaC16H14O7S2
Molecular Weight382.42 g/mol
Exact Mass382.02
IUPAC Name3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(S2)C1C(=O)OC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C16H14O7S2/c17-13(18)9-5-1-3-7(24-5)11(9)15(21)23-16(22)12-8-4-2-6(25-8)10(12)14(19)20/h1-12H,(H,17,18)(H,19,20)
InChIKeyNUYBNQQWNKSZRD-UHFFFAOYSA-N
XLogP0.80
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22214555) is 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(S2)C1C(=O)OC(=O)C1C2C=CC(S2)C1C(=O)O.
What is the InChIKey of 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NUYBNQQWNKSZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S2/c17-13(18)9-5-1-3-7(24-5)11(9)15(21)23-16(22)12-8-4-2-6(25-8)10(12)14(19)20/h1-12H,(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22214555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).