[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate

C30H27F3O9S2 — CID 23538629

IUPAC[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-11-8-12-22(15-20)30(31,32)33)28(39-2)29(42-44(4,36)37)27(26)21-13-14-24(25(16-21)41-43(3,34)35)40-18-19-9-6-5-7-10-19/h5-17H,18H2,1-4H3
InChIKeyUAIVVRYZFGTYAC-UHFFFAOYSA-N
MW652.67 g/mol
LogP6.31
Rot. Bonds11

About [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate

[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23538629) has the molecular formula C30H27F3O9S2 and a molecular weight of 652.67 g/mol. Its IUPAC name is [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate
PubChem CID23538629
Molecular FormulaC30H27F3O9S2
Molecular Weight652.67 g/mol
Exact Mass652.10
IUPAC Name[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-11-8-12-22(15-20)30(31,32)33)28(39-2)29(42-44(4,36)37)27(26)21-13-14-24(25(16-21)41-43(3,34)35)40-18-19-9-6-5-7-10-19/h5-17H,18H2,1-4H3
InChIKeyUAIVVRYZFGTYAC-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 [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23538629) is [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate is COc1cc(-c2cccc(C(F)(F)F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is UAIVVRYZFGTYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O9S2/c1-38-26-17-23(20-11-8-12-22(15-20)30(31,32)33)28(39-2)29(42-44(4,36)37)27(26)21-13-14-24(25(16-21)41-43(3,34)35)40-18-19-9-6-5-7-10-19/h5-17H,18H2,1-4H3.
What are the key properties of [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate?
[5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] 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 [5-[3,6-dimethoxy-2-methylsulfonyloxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).