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

C36H41FO7S2 — CID 54688481

IUPAC[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H41FO7S2/c1-23-20-32(29(35(2,3)4)21-31(23)44-46(41,42)28-16-12-26(37)13-17-28)45-33-30(39)22-36(43-34(33)40,25-8-6-5-7-9-25)19-18-24-10-14-27(38)15-11-24/h10-17,20-21,25,38-39H,5-9,18-19,22H2,1-4H3
InChIKeyYADOWJINRITWCI-UHFFFAOYSA-N
MW668.85 g/mol
LogP8.67
Rot. Bonds9

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

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate (PubChem CID 54688481) has the molecular formula C36H41FO7S2 and a molecular weight of 668.85 g/mol. Its IUPAC name is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
PubChem CID54688481
Molecular FormulaC36H41FO7S2
Molecular Weight668.85 g/mol
Exact Mass668.23
IUPAC Name[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H41FO7S2/c1-23-20-32(29(35(2,3)4)21-31(23)44-46(41,42)28-16-12-26(37)13-17-28)45-33-30(39)22-36(43-34(33)40,25-8-6-5-7-9-25)19-18-24-10-14-27(38)15-11-24/h10-17,20-21,25,38-39H,5-9,18-19,22H2,1-4H3
InChIKeyYADOWJINRITWCI-UHFFFAOYSA-N
XLogP8.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 58.67
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-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate (CID 54688481) is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?
The InChIKey is YADOWJINRITWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FO7S2/c1-23-20-32(29(35(2,3)4)21-31(23)44-46(41,42)28-16-12-26(37)13-17-28)45-33-30(39)22-36(43-34(33)40,25-8-6-5-7-9-25)19-18-24-10-14-27(38)15-11-24/h10-17,20-21,25,38-39H,5-9,18-19,22H2,1-4H3.
What are the key properties of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?
[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate has a molecular weight of 668.85 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 54688481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).