8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid

C11H12O7S — CID 87785453

IUPAC8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid
SMILESCC1CC2C(C(=O)O)=CC(S(=O)(=O)O)=CC12C(=O)O
InChIInChI=1S/C11H12O7S/c1-5-2-8-7(9(12)13)3-6(19(16,17)18)4-11(5,8)10(14)15/h3-5,8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyXQSIMZUNVJUKBH-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.51
Rot. Bonds3

About 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid

8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid (PubChem CID 87785453) has the molecular formula C11H12O7S and a molecular weight of 288.28 g/mol. Its IUPAC name is 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid
PubChem CID87785453
Molecular FormulaC11H12O7S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Name8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid
SMILESCC1CC2C(C(=O)O)=CC(S(=O)(=O)O)=CC12C(=O)O
InChIInChI=1S/C11H12O7S/c1-5-2-8-7(9(12)13)3-6(19(16,17)18)4-11(5,8)10(14)15/h3-5,8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyXQSIMZUNVJUKBH-UHFFFAOYSA-N
XLogP0.51
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid?
The IUPAC name of 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid (CID 87785453) is 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid.
What is the SMILES notation for 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid?
The canonical SMILES for 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid is CC1CC2C(C(=O)O)=CC(S(=O)(=O)O)=CC12C(=O)O.
What is the InChIKey of 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid?
The InChIKey is XQSIMZUNVJUKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7S/c1-5-2-8-7(9(12)13)3-6(19(16,17)18)4-11(5,8)10(14)15/h3-5,8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid?
8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 87785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).