[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C27H25NO7S2 — CID 21049214

IUPAC[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(SCc2ccccn2)c(O)c1
InChIInChI=1S/C27H25NO7S2/c1-33-23-15-21(17-7-10-20(11-8-17)35-37(3,31)32)27(34-2)26(30)25(23)18-9-12-24(22(29)14-18)36-16-19-6-4-5-13-28-19/h4-15,29-30H,16H2,1-3H3
InChIKeyPKECJPXYYUZBIN-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.47
Rot. Bonds9

About [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 21049214) has the molecular formula C27H25NO7S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID21049214
Molecular FormulaC27H25NO7S2
Molecular Weight539.63 g/mol
Exact Mass539.11
IUPAC Name[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(SCc2ccccn2)c(O)c1
InChIInChI=1S/C27H25NO7S2/c1-33-23-15-21(17-7-10-20(11-8-17)35-37(3,31)32)27(34-2)26(30)25(23)18-9-12-24(22(29)14-18)36-16-19-6-4-5-13-28-19/h4-15,29-30H,16H2,1-3H3
InChIKeyPKECJPXYYUZBIN-UHFFFAOYSA-N
XLogP5.47
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate 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 [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 21049214) is [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(SCc2ccccn2)c(O)c1.
What is the InChIKey of [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is PKECJPXYYUZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S2/c1-33-23-15-21(17-7-10-20(11-8-17)35-37(3,31)32)27(34-2)26(30)25(23)18-9-12-24(22(29)14-18)36-16-19-6-4-5-13-28-19/h4-15,29-30H,16H2,1-3H3.
What are the key properties of [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 539.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-4-[3-hydroxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).