4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid

C18H16O6S — CID 10872107

IUPAC4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cc(-c2coc3cc(O)ccc3c2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C18H16O6S/c1-10(2)14-7-11(3-6-17(14)25(21,22)23)15-9-24-16-8-12(19)4-5-13(16)18(15)20/h3-10,19H,1-2H3,(H,21,22,23)
InChIKeyBLBSINAUSWHLMQ-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.54
Rot. Bonds3

About 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid

4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid (PubChem CID 10872107) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid
PubChem CID10872107
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cc(-c2coc3cc(O)ccc3c2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C18H16O6S/c1-10(2)14-7-11(3-6-17(14)25(21,22)23)15-9-24-16-8-12(19)4-5-13(16)18(15)20/h3-10,19H,1-2H3,(H,21,22,23)
InChIKeyBLBSINAUSWHLMQ-UHFFFAOYSA-N
XLogP3.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.54
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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Related Compounds

2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid
CID 11014915
7-hydroxy-3-[2,4,5-tri(propan-2-yl)phenyl]chromen-4-one
CID 11024901
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-hydroxy-3-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 25211267
3-(4-ethenylphenyl)-7-hydroxychromen-4-one
CID 71481413
Daidzein 7-Sulfate Potassium Salt
CID 169436996
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
3-(3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxychromen-4-one
CID 102342417
7-hydroxy-3-(3-nitrophenyl)chromen-4-one
CID 149499199
7-hydroxy-3-methylchromen-4-one
CID 13419593

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid (CID 10872107) is 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid is CC(C)c1cc(-c2coc3cc(O)ccc3c2=O)ccc1S(=O)(=O)O.
What is the InChIKey of 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is BLBSINAUSWHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-10(2)14-7-11(3-6-17(14)25(21,22)23)15-9-24-16-8-12(19)4-5-13(16)18(15)20/h3-10,19H,1-2H3,(H,21,22,23).
What are the key properties of 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid?
4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 360.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 10872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).