5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H12O7S — CID 86218903

IUPAC5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(S(=O)(=O)O)C2
InChIInChI=1S/C9H12O7S/c10-8(11)6-3-1-4(7(6)9(12)13)5(2-3)17(14,15)16/h3-7H,1-2H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyVTKXYSZEARMXQF-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.32
Rot. Bonds3

About 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 86218903) has the molecular formula C9H12O7S and a molecular weight of 264.25 g/mol. Its IUPAC name is 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID86218903
Molecular FormulaC9H12O7S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(S(=O)(=O)O)C2
InChIInChI=1S/C9H12O7S/c10-8(11)6-3-1-4(7(6)9(12)13)5(2-3)17(14,15)16/h3-7H,1-2H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyVTKXYSZEARMXQF-UHFFFAOYSA-N
XLogP-0.32
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
CID 131034566
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
2-methylcyclopropane-1-sulfonic acid
CID 174740813
(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
CID 91447754
(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid
CID 90132358

Frequently Asked Questions

What is the IUPAC name of 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 86218903) is 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)C1C2CC(C1C(=O)O)C(S(=O)(=O)O)C2.
What is the InChIKey of 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is VTKXYSZEARMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7S/c10-8(11)6-3-1-4(7(6)9(12)13)5(2-3)17(14,15)16/h3-7H,1-2H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 264.25 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 86218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).