2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid

C21H22O6S — CID 11014915

IUPAC2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(-c2coc3cc(O)ccc3c2=O)c(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C21H22O6S/c1-11(2)15-8-17(20(28(24,25)26)9-16(15)12(3)4)18-10-27-19-7-13(22)5-6-14(19)21(18)23/h5-12,22H,1-4H3,(H,24,25,26)
InChIKeyBREIXIPZGAOIPZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.66
Rot. Bonds4

About 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid

2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 11014915) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID11014915
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(-c2coc3cc(O)ccc3c2=O)c(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C21H22O6S/c1-11(2)15-8-17(20(28(24,25)26)9-16(15)12(3)4)18-10-27-19-7-13(22)5-6-14(19)21(18)23/h5-12,22H,1-4H3,(H,24,25,26)
InChIKeyBREIXIPZGAOIPZ-UHFFFAOYSA-N
XLogP4.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.66
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 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid (CID 11014915) is 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(-c2coc3cc(O)ccc3c2=O)c(S(=O)(=O)O)cc1C(C)C.
What is the InChIKey of 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is BREIXIPZGAOIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-11(2)15-8-17(20(28(24,25)26)9-16(15)12(3)4)18-10-27-19-7-13(22)5-6-14(19)21(18)23/h5-12,22H,1-4H3,(H,24,25,26).
What are the key properties of 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid?
2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 402.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-oxochromen-3-yl)-4,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 11014915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).