[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate

C23H24FNO6S — CID 21049276

IUPAC[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(O)c(F)c1
InChIInChI=1S/C23H24FNO6S/c1-25(2)16-9-6-14(7-10-16)17-13-20(29-3)21(15-8-11-19(26)18(24)12-15)23(22(17)30-4)31-32(5,27)28/h6-13,26H,1-5H3
InChIKeyPLBUESXZGJSQGD-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.29
Rot. Bonds7

About [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate

[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate (PubChem CID 21049276) has the molecular formula C23H24FNO6S and a molecular weight of 461.51 g/mol. Its IUPAC name is [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate
PubChem CID21049276
Molecular FormulaC23H24FNO6S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(O)c(F)c1
InChIInChI=1S/C23H24FNO6S/c1-25(2)16-9-6-14(7-10-16)17-13-20(29-3)21(15-8-11-19(26)18(24)12-15)23(22(17)30-4)31-32(5,27)28/h6-13,26H,1-5H3
InChIKeyPLBUESXZGJSQGD-UHFFFAOYSA-N
XLogP4.29
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate (CID 21049276) is [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(N(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(O)c(F)c1.
What is the InChIKey of [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate?
The InChIKey is PLBUESXZGJSQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO6S/c1-25(2)16-9-6-14(7-10-16)17-13-20(29-3)21(15-8-11-19(26)18(24)12-15)23(22(17)30-4)31-32(5,27)28/h6-13,26H,1-5H3.
What are the key properties of [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate?
[5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate has a molecular weight of 461.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate is sourced from PubChem (CID 21049276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).