[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate

C30H27F3O9S2 — CID 23538658

IUPAC[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-10-13-22(14-11-20)41-43(3,34)35)28(39-2)29(42-44(4,36)37)27(26)21-12-15-25(24(16-21)30(31,32)33)40-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyOGHJCSVHVSGIIR-UHFFFAOYSA-N
MW652.67 g/mol
LogP6.31
Rot. Bonds11

About [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate

[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538658) has the molecular formula C30H27F3O9S2 and a molecular weight of 652.67 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538658
Molecular FormulaC30H27F3O9S2
Molecular Weight652.67 g/mol
Exact Mass652.10
IUPAC Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-10-13-22(14-11-20)41-43(3,34)35)28(39-2)29(42-44(4,36)37)27(26)21-12-15-25(24(16-21)30(31,32)33)40-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyOGHJCSVHVSGIIR-UHFFFAOYSA-N
XLogP6.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate (CID 23538658) is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is OGHJCSVHVSGIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-10-13-22(14-11-20)41-43(3,34)35)28(39-2)29(42-44(4,36)37)27(26)21-12-15-25(24(16-21)30(31,32)33)40-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3.
What are the key properties of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 652.67 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).