[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate

C18H16Cl2FN2O7PS — CID 175322511

IUPAC[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25)
InChIKeyGBRQJYOWPDDMBW-UHFFFAOYSA-N
MW525.28 g/mol
LogP3.59
Rot. Bonds8

About [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate

[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate (PubChem CID 175322511) has the molecular formula C18H16Cl2FN2O7PS and a molecular weight of 525.28 g/mol. Its IUPAC name is [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
PubChem CID175322511
Molecular FormulaC18H16Cl2FN2O7PS
Molecular Weight525.28 g/mol
Exact Mass523.98
IUPAC Name[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25)
InChIKeyGBRQJYOWPDDMBW-UHFFFAOYSA-N
XLogP3.59
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The IUPAC name of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate (CID 175322511) is [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The InChIKey is GBRQJYOWPDDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25).
What are the key properties of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate has a molecular weight of 525.28 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 175322511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).