[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate

C28H27NO9S2 — CID 23538467

IUPAC[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCc3ccccn3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H27NO9S2/c1-34-26-17-24(27(35-2)16-23(26)19-8-11-22(12-9-19)37-39(3,30)31)20-10-13-25(28(15-20)38-40(4,32)33)36-18-21-7-5-6-14-29-21/h5-17H,18H2,1-4H3
InChIKeyOZUKPPBPWYGIFX-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.69
Rot. Bonds11

About [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate

[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538467) has the molecular formula C28H27NO9S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538467
Molecular FormulaC28H27NO9S2
Molecular Weight585.66 g/mol
Exact Mass585.11
IUPAC Name[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCc3ccccn3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H27NO9S2/c1-34-26-17-24(27(35-2)16-23(26)19-8-11-22(12-9-19)37-39(3,30)31)20-10-13-25(28(15-20)38-40(4,32)33)36-18-21-7-5-6-14-29-21/h5-17H,18H2,1-4H3
InChIKeyOZUKPPBPWYGIFX-UHFFFAOYSA-N
XLogP4.69
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate (CID 23538467) is [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OCc3ccccn3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is OZUKPPBPWYGIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO9S2/c1-34-26-17-24(27(35-2)16-23(26)19-8-11-22(12-9-19)37-39(3,30)31)20-10-13-25(28(15-20)38-40(4,32)33)36-18-21-7-5-6-14-29-21/h5-17H,18H2,1-4H3.
What are the key properties of [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 585.66 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).