[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate

C31H34O7S2 — CID 54688476

IUPAC[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34O7S2/c1-20-17-27(24(30(2,3)4)18-26(20)38-40(35,36)23-9-7-6-8-10-23)39-28-25(33)19-31(5,37-29(28)34)16-15-21-11-13-22(32)14-12-21/h6-14,17-18,32-33H,15-16,19H2,1-5H3
InChIKeyJPFUHCWYRDKPIH-UHFFFAOYSA-N
MW582.74 g/mol
LogP6.97
Rot. Bonds8

About [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate (PubChem CID 54688476) has the molecular formula C31H34O7S2 and a molecular weight of 582.74 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
PubChem CID54688476
Molecular FormulaC31H34O7S2
Molecular Weight582.74 g/mol
Exact Mass582.17
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34O7S2/c1-20-17-27(24(30(2,3)4)18-26(20)38-40(35,36)23-9-7-6-8-10-23)39-28-25(33)19-31(5,37-29(28)34)16-15-21-11-13-22(32)14-12-21/h6-14,17-18,32-33H,15-16,19H2,1-5H3
InChIKeyJPFUHCWYRDKPIH-UHFFFAOYSA-N
XLogP6.97
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate (CID 54688476) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate.
What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate is Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?
The InChIKey is JPFUHCWYRDKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O7S2/c1-20-17-27(24(30(2,3)4)18-26(20)38-40(35,36)23-9-7-6-8-10-23)39-28-25(33)19-31(5,37-29(28)34)16-15-21-11-13-22(32)14-12-21/h6-14,17-18,32-33H,15-16,19H2,1-5H3.
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate has a molecular weight of 582.74 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate is sourced from PubChem (CID 54688476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).