[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid

C34H36O9S2 — CID 59027728

IUPAC[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid
SMILESCOc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)c(CS(=O)(=O)O)c2)cc1CSOOO
InChIInChI=1S/C34H36O9S2/c1-21-7-9-24(10-8-21)31(35)25-11-13-30(14-12-25)41-33-23(3)16-29(18-27(33)20-45(37,38)39)34(4,5)28-15-22(2)32(40-6)26(17-28)19-44-43-42-36/h7-18,36H,19-20H2,1-6H3,(H,37,38,39)
InChIKeyJSJVBUIIJMMPGI-UHFFFAOYSA-N
MW652.79 g/mol
LogP7.93
Rot. Bonds13

About [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid

[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid (PubChem CID 59027728) has the molecular formula C34H36O9S2 and a molecular weight of 652.79 g/mol. Its IUPAC name is [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid
PubChem CID59027728
Molecular FormulaC34H36O9S2
Molecular Weight652.79 g/mol
Exact Mass652.18
IUPAC Name[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid
SMILESCOc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)c(CS(=O)(=O)O)c2)cc1CSOOO
InChIInChI=1S/C34H36O9S2/c1-21-7-9-24(10-8-21)31(35)25-11-13-30(14-12-25)41-33-23(3)16-29(18-27(33)20-45(37,38)39)34(4,5)28-15-22(2)32(40-6)26(17-28)19-44-43-42-36/h7-18,36H,19-20H2,1-6H3,(H,37,38,39)
InChIKeyJSJVBUIIJMMPGI-UHFFFAOYSA-N
XLogP7.93
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid (CID 59027728) is [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid is COc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)c(CS(=O)(=O)O)c2)cc1CSOOO.
What is the InChIKey of [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid?
The InChIKey is JSJVBUIIJMMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O9S2/c1-21-7-9-24(10-8-21)31(35)25-11-13-30(14-12-25)41-33-23(3)16-29(18-27(33)20-45(37,38)39)34(4,5)28-15-22(2)32(40-6)26(17-28)19-44-43-42-36/h7-18,36H,19-20H2,1-6H3,(H,37,38,39).
What are the key properties of [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid?
[5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid has a molecular weight of 652.79 g/mol, XLogP of 7.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-methoxy-3-methyl-5-(trioxidanylsulfanylmethyl)phenyl]propan-2-yl]-3-methyl-2-[4-(4-methylbenzoyl)phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 59027728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).