[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate

C34H37NO6S2 — CID 54686603

IUPAC[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36H,16-17,20H2,1-6H3
InChIKeyLSILPWLXPHVZSM-UHFFFAOYSA-N
MW619.81 g/mol
LogP7.77
Rot. Bonds9

About [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (PubChem CID 54686603) has the molecular formula C34H37NO6S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
PubChem CID54686603
Molecular FormulaC34H37NO6S2
Molecular Weight619.81 g/mol
Exact Mass619.21
IUPAC Name[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36H,16-17,20H2,1-6H3
InChIKeyLSILPWLXPHVZSM-UHFFFAOYSA-N
XLogP7.77
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (CID 54686603) is [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The InChIKey is LSILPWLXPHVZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36H,16-17,20H2,1-6H3.
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate has a molecular weight of 619.81 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 54686603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).