1-oxo-7-sulfoisochromene-3-carboxylic acid

C10H6O7S — CID 89328375

IUPAC1-oxo-7-sulfoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)O)cc2c(=O)o1
InChIInChI=1S/C10H6O7S/c11-9(12)8-3-5-1-2-6(18(14,15)16)4-7(5)10(13)17-8/h1-4H,(H,11,12)(H,14,15,16)
InChIKeyFVYBFHLQHYKUTC-UHFFFAOYSA-N
MW270.22 g/mol
LogP0.74
Rot. Bonds2

About 1-oxo-7-sulfoisochromene-3-carboxylic acid

1-oxo-7-sulfoisochromene-3-carboxylic acid (PubChem CID 89328375) has the molecular formula C10H6O7S and a molecular weight of 270.22 g/mol. Its IUPAC name is 1-oxo-7-sulfoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name1-oxo-7-sulfoisochromene-3-carboxylic acid
PubChem CID89328375
Molecular FormulaC10H6O7S
Molecular Weight270.22 g/mol
Exact Mass269.98
IUPAC Name1-oxo-7-sulfoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)O)cc2c(=O)o1
InChIInChI=1S/C10H6O7S/c11-9(12)8-3-5-1-2-6(18(14,15)16)4-7(5)10(13)17-8/h1-4H,(H,11,12)(H,14,15,16)
InChIKeyFVYBFHLQHYKUTC-UHFFFAOYSA-N
XLogP0.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-oxo-7-sulfoisochromene-3-carboxylic acid?
The IUPAC name of 1-oxo-7-sulfoisochromene-3-carboxylic acid (CID 89328375) is 1-oxo-7-sulfoisochromene-3-carboxylic acid.
What is the SMILES notation for 1-oxo-7-sulfoisochromene-3-carboxylic acid?
The canonical SMILES for 1-oxo-7-sulfoisochromene-3-carboxylic acid is O=C(O)c1cc2ccc(S(=O)(=O)O)cc2c(=O)o1.
What is the InChIKey of 1-oxo-7-sulfoisochromene-3-carboxylic acid?
The InChIKey is FVYBFHLQHYKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O7S/c11-9(12)8-3-5-1-2-6(18(14,15)16)4-7(5)10(13)17-8/h1-4H,(H,11,12)(H,14,15,16).
What are the key properties of 1-oxo-7-sulfoisochromene-3-carboxylic acid?
1-oxo-7-sulfoisochromene-3-carboxylic acid has a molecular weight of 270.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-7-sulfoisochromene-3-carboxylic acid is sourced from PubChem (CID 89328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).