4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid

C17H14O7S — CID 15380309

IUPAC4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1O
InChIInChI=1S/C17H14O7S/c1-9-3-4-14-11(5-9)13(18)8-15(24-14)12-6-10(25(20,21)22)7-16(23-2)17(12)19/h3-8,19H,1-2H3,(H,20,21,22)
InChIKeyFATBBCZPXWIHSI-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.73
Rot. Bonds3

About 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid

4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid (PubChem CID 15380309) has the molecular formula C17H14O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid
PubChem CID15380309
Molecular FormulaC17H14O7S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1O
InChIInChI=1S/C17H14O7S/c1-9-3-4-14-11(5-9)13(18)8-15(24-14)12-6-10(25(20,21)22)7-16(23-2)17(12)19/h3-8,19H,1-2H3,(H,20,21,22)
InChIKeyFATBBCZPXWIHSI-UHFFFAOYSA-N
XLogP2.73
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid (CID 15380309) is 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid is COc1cc(S(=O)(=O)O)cc(-c2cc(=O)c3cc(C)ccc3o2)c1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid?
The InChIKey is FATBBCZPXWIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7S/c1-9-3-4-14-11(5-9)13(18)8-15(24-14)12-6-10(25(20,21)22)7-16(23-2)17(12)19/h3-8,19H,1-2H3,(H,20,21,22).
What are the key properties of 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid?
4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid has a molecular weight of 362.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzenesulfonic acid is sourced from PubChem (CID 15380309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).