7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid

C12H16O8S — CID 175883045

IUPAC7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2(C(=O)O)C(=O)O
InChIInChI=1S/C12H16O8S/c1-10(2)6-3-4-11(10,5-21(18,19)20)7(13)12(6,8(14)15)9(16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyMDHHGBPADXCGFB-UHFFFAOYSA-N
MW320.32 g/mol
LogP0.04
Rot. Bonds4

About 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid

7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid (PubChem CID 175883045) has the molecular formula C12H16O8S and a molecular weight of 320.32 g/mol. Its IUPAC name is 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid
PubChem CID175883045
Molecular FormulaC12H16O8S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Name7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2(C(=O)O)C(=O)O
InChIInChI=1S/C12H16O8S/c1-10(2)6-3-4-11(10,5-21(18,19)20)7(13)12(6,8(14)15)9(16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyMDHHGBPADXCGFB-UHFFFAOYSA-N
XLogP0.04
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The IUPAC name of 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid (CID 175883045) is 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid.
What is the SMILES notation for 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The canonical SMILES for 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2(C(=O)O)C(=O)O.
What is the InChIKey of 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The InChIKey is MDHHGBPADXCGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8S/c1-10(2)6-3-4-11(10,5-21(18,19)20)7(13)12(6,8(14)15)9(16)17/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid is sourced from PubChem (CID 175883045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).