[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate

C26H26F2O6S — CID 23538913

IUPAC[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C26H26F2O6S/c1-16(2)12-13-33-22-11-8-18(14-21(22)28)24-23(31-3)15-20(17-6-9-19(27)10-7-17)25(32-4)26(24)34-35(5,29)30/h6-12,14-15H,13H2,1-5H3
InChIKeyNMQSEPPMWLSRQC-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.00
Rot. Bonds9

About [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate

[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate (PubChem CID 23538913) has the molecular formula C26H26F2O6S and a molecular weight of 504.55 g/mol. Its IUPAC name is [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
PubChem CID23538913
Molecular FormulaC26H26F2O6S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Name[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C26H26F2O6S/c1-16(2)12-13-33-22-11-8-18(14-21(22)28)24-23(31-3)15-20(17-6-9-19(27)10-7-17)25(32-4)26(24)34-35(5,29)30/h6-12,14-15H,13H2,1-5H3
InChIKeyNMQSEPPMWLSRQC-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The IUPAC name of [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate (CID 23538913) is [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate.
What is the SMILES notation for [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The canonical SMILES for [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(F)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCC=C(C)C)c(F)c1.
What is the InChIKey of [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The InChIKey is NMQSEPPMWLSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O6S/c1-16(2)12-13-33-22-11-8-18(14-21(22)28)24-23(31-3)15-20(17-6-9-19(27)10-7-17)25(32-4)26(24)34-35(5,29)30/h6-12,14-15H,13H2,1-5H3.
What are the key properties of [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate?
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate has a molecular weight of 504.55 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23538913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).