7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid

C11H10O9S2 — CID 121006319

IUPAC7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid
SMILESCc1c(C)c2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2oc1=O
InChIInChI=1S/C11H10O9S2/c1-4-5(2)11(13)20-9-6(4)3-7(21(14,15)16)8(12)10(9)22(17,18)19/h3,12H,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeySILIFFNSANCXBN-UHFFFAOYSA-N
MW350.33 g/mol
LogP0.61
Rot. Bonds2

About 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid

7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid (PubChem CID 121006319) has the molecular formula C11H10O9S2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid.

Molecular Properties

Compound Name7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid
PubChem CID121006319
Molecular FormulaC11H10O9S2
Molecular Weight350.33 g/mol
Exact Mass349.98
IUPAC Name7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid
SMILESCc1c(C)c2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2oc1=O
InChIInChI=1S/C11H10O9S2/c1-4-5(2)11(13)20-9-6(4)3-7(21(14,15)16)8(12)10(9)22(17,18)19/h3,12H,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeySILIFFNSANCXBN-UHFFFAOYSA-N
XLogP0.61
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid?
The IUPAC name of 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid (CID 121006319) is 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid.
What is the SMILES notation for 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid?
The canonical SMILES for 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid is Cc1c(C)c2cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c2oc1=O.
What is the InChIKey of 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid?
The InChIKey is SILIFFNSANCXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O9S2/c1-4-5(2)11(13)20-9-6(4)3-7(21(14,15)16)8(12)10(9)22(17,18)19/h3,12H,1-2H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid?
7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid has a molecular weight of 350.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dimethyl-2-oxochromene-6,8-disulfonic acid is sourced from PubChem (CID 121006319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).