methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate

C30H27FO8S — CID 23539343

IUPACmethyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(31)14-11-20)29(36-2)28(30(32)37-3)27(26)21-12-15-24(25(16-21)39-40(4,33)34)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyLPEJLNYIFOVNCA-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.88
Rot. Bonds10

About methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate

methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate (PubChem CID 23539343) has the molecular formula C30H27FO8S and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate
PubChem CID23539343
Molecular FormulaC30H27FO8S
Molecular Weight566.60 g/mol
Exact Mass566.14
IUPAC Namemethyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(31)14-11-20)29(36-2)28(30(32)37-3)27(26)21-12-15-24(25(16-21)39-40(4,33)34)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3
InChIKeyLPEJLNYIFOVNCA-UHFFFAOYSA-N
XLogP5.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate (CID 23539343) is methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate?
The InChIKey is LPEJLNYIFOVNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO8S/c1-35-26-17-23(20-10-13-22(31)14-11-20)29(36-2)28(30(32)37-3)27(26)21-12-15-24(25(16-21)39-40(4,33)34)38-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3.
What are the key properties of methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate?
methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate has a molecular weight of 566.60 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2,5-dimethoxy-6-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)benzoate is sourced from PubChem (CID 23539343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).