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

C29H29NO11S4 — CID 23538516

IUPAC[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(SCc2ccccn2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H29NO11S4/c1-37-25-17-23(19-9-12-22(13-10-19)39-43(3,31)32)28(38-2)29(41-45(5,35)36)27(25)20-11-14-26(24(16-20)40-44(4,33)34)42-18-21-8-6-7-15-30-21/h6-17H,18H2,1-5H3
InChIKeyXBCKYUBHYQWMEO-UHFFFAOYSA-N
MW695.82 g/mol
LogP4.74
Rot. Bonds13

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

[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538516) has the molecular formula C29H29NO11S4 and a molecular weight of 695.82 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538516
Molecular FormulaC29H29NO11S4
Molecular Weight695.82 g/mol
Exact Mass695.06
IUPAC Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(SCc2ccccn2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C29H29NO11S4/c1-37-25-17-23(19-9-12-22(13-10-19)39-43(3,31)32)28(38-2)29(41-45(5,35)36)27(25)20-11-14-26(24(16-20)40-44(4,33)34)42-18-21-8-6-7-15-30-21/h6-17H,18H2,1-5H3
InChIKeyXBCKYUBHYQWMEO-UHFFFAOYSA-N
XLogP4.74
TPSA161.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate (CID 23538516) is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(SCc2ccccn2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is XBCKYUBHYQWMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO11S4/c1-37-25-17-23(19-9-12-22(13-10-19)39-43(3,31)32)28(38-2)29(41-45(5,35)36)27(25)20-11-14-26(24(16-20)40-44(4,33)34)42-18-21-8-6-7-15-30-21/h6-17H,18H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 695.82 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).