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

C31H33FO7S2 — CID 54688477

IUPAC[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H33FO7S2/c1-19-16-27(24(30(2,3)4)17-26(19)39-41(36,37)23-12-8-21(32)9-13-23)40-28-25(34)18-31(5,38-29(28)35)15-14-20-6-10-22(33)11-7-20/h6-13,16-17,33-34H,14-15,18H2,1-5H3
InChIKeySTFCDJPPXPIECV-UHFFFAOYSA-N
MW600.73 g/mol
LogP7.11
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] 4-fluorobenzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate (PubChem CID 54688477) has the molecular formula C31H33FO7S2 and a molecular weight of 600.73 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] 4-fluorobenzenesulfonate.

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] 4-fluorobenzenesulfonate
PubChem CID54688477
Molecular FormulaC31H33FO7S2
Molecular Weight600.73 g/mol
Exact Mass600.17
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H33FO7S2/c1-19-16-27(24(30(2,3)4)17-26(19)39-41(36,37)23-12-8-21(32)9-13-23)40-28-25(34)18-31(5,38-29(28)35)15-14-20-6-10-22(33)11-7-20/h6-13,16-17,33-34H,14-15,18H2,1-5H3
InChIKeySTFCDJPPXPIECV-UHFFFAOYSA-N
XLogP7.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 57.11
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] 4-fluorobenzenesulfonate?
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] 4-fluorobenzenesulfonate (CID 54688477) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate.
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] 4-fluorobenzenesulfonate?
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] 4-fluorobenzenesulfonate is Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1.
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] 4-fluorobenzenesulfonate?
The InChIKey is STFCDJPPXPIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO7S2/c1-19-16-27(24(30(2,3)4)17-26(19)39-41(36,37)23-12-8-21(32)9-13-23)40-28-25(34)18-31(5,38-29(28)35)15-14-20-6-10-22(33)11-7-20/h6-13,16-17,33-34H,14-15,18H2,1-5H3.
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] 4-fluorobenzenesulfonate?
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate has a molecular weight of 600.73 g/mol, XLogP of 7.11, 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] 4-fluorobenzenesulfonate is sourced from PubChem (CID 54688477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).