[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate

C20H16Cl2FNO4S — CID 146241602

IUPAC[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1F
InChIInChI=1S/C20H16Cl2FNO4S/c1-29(25,26)28-12-15-9-18(14-7-16(21)10-17(22)8-14)24-20(19(15)23)27-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyRPRBEBBODGFAFM-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.25
Rot. Bonds7

About [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate

[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate (PubChem CID 146241602) has the molecular formula C20H16Cl2FNO4S and a molecular weight of 456.32 g/mol. Its IUPAC name is [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate
PubChem CID146241602
Molecular FormulaC20H16Cl2FNO4S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1F
InChIInChI=1S/C20H16Cl2FNO4S/c1-29(25,26)28-12-15-9-18(14-7-16(21)10-17(22)8-14)24-20(19(15)23)27-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyRPRBEBBODGFAFM-UHFFFAOYSA-N
XLogP5.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate?
The IUPAC name of [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate (CID 146241602) is [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1F.
What is the InChIKey of [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate?
The InChIKey is RPRBEBBODGFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO4S/c1-29(25,26)28-12-15-9-18(14-7-16(21)10-17(22)8-14)24-20(19(15)23)27-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate?
[6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate has a molecular weight of 456.32 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 146241602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).