3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid

C26H32O7S — CID 10505152

IUPAC3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)c1cc(-c2cc(=O)c3ccc(OCCCS(=O)(=O)O)cc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H32O7S/c1-25(2,3)19-12-16(13-20(24(19)28)26(4,5)6)22-15-21(27)18-9-8-17(14-23(18)33-22)32-10-7-11-34(29,30)31/h8-9,12-15,28H,7,10-11H2,1-6H3,(H,29,30,31)
InChIKeyZWDRRKBPGQQCDV-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.42
Rot. Bonds6

About 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid (PubChem CID 10505152) has the molecular formula C26H32O7S and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid
PubChem CID10505152
Molecular FormulaC26H32O7S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)c1cc(-c2cc(=O)c3ccc(OCCCS(=O)(=O)O)cc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H32O7S/c1-25(2,3)19-12-16(13-20(24(19)28)26(4,5)6)22-15-21(27)18-9-8-17(14-23(18)33-22)32-10-7-11-34(29,30)31/h8-9,12-15,28H,7,10-11H2,1-6H3,(H,29,30,31)
InChIKeyZWDRRKBPGQQCDV-UHFFFAOYSA-N
XLogP5.42
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid (CID 10505152) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid is CC(C)(C)c1cc(-c2cc(=O)c3ccc(OCCCS(=O)(=O)O)cc3o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid?
The InChIKey is ZWDRRKBPGQQCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O7S/c1-25(2,3)19-12-16(13-20(24(19)28)26(4,5)6)22-15-21(27)18-9-8-17(14-23(18)33-22)32-10-7-11-34(29,30)31/h8-9,12-15,28H,7,10-11H2,1-6H3,(H,29,30,31).
What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid?
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid has a molecular weight of 488.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 10505152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).