2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid

C27H27FO8S — CID 23538680

IUPAC2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H27FO8S/c1-16(2)12-13-35-21-11-8-18(14-22(21)36-37(5,31)32)20-15-23(33-3)24(17-6-9-19(28)10-7-17)25(27(29)30)26(20)34-4/h6-12,14-15H,13H2,1-5H3,(H,29,30)
InChIKeyMMFKDLPATRILPO-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.56
Rot. Bonds10

About 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid

2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid (PubChem CID 23538680) has the molecular formula C27H27FO8S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
PubChem CID23538680
Molecular FormulaC27H27FO8S
Molecular Weight530.57 g/mol
Exact Mass530.14
IUPAC Name2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H27FO8S/c1-16(2)12-13-35-21-11-8-18(14-22(21)36-37(5,31)32)20-15-23(33-3)24(17-6-9-19(28)10-7-17)25(27(29)30)26(20)34-4/h6-12,14-15H,13H2,1-5H3,(H,29,30)
InChIKeyMMFKDLPATRILPO-UHFFFAOYSA-N
XLogP5.56
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid (CID 23538680) is 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid is COc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid?
The InChIKey is MMFKDLPATRILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO8S/c1-16(2)12-13-35-21-11-8-18(14-22(21)36-37(5,31)32)20-15-23(33-3)24(17-6-9-19(28)10-7-17)25(27(29)30)26(20)34-4/h6-12,14-15H,13H2,1-5H3,(H,29,30).
What are the key properties of 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid?
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid has a molecular weight of 530.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid is sourced from PubChem (CID 23538680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).