1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene

C22H21N2O6PS — CID 172731287

IUPAC1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene
SMILESCOc1ccc(OS(=O)N(CC#N)CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21N2O6PS/c1-27-19-12-14-22(15-13-19)30-32(26)24(17-16-23)18-31(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3
InChIKeyHVCSRGMBBSHKIJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.79
Rot. Bonds11

About 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene

1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene (PubChem CID 172731287) has the molecular formula C22H21N2O6PS and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene.

Molecular Properties

Compound Name1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene
PubChem CID172731287
Molecular FormulaC22H21N2O6PS
Molecular Weight472.46 g/mol
Exact Mass472.09
IUPAC Name1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene
SMILESCOc1ccc(OS(=O)N(CC#N)CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21N2O6PS/c1-27-19-12-14-22(15-13-19)30-32(26)24(17-16-23)18-31(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3
InChIKeyHVCSRGMBBSHKIJ-UHFFFAOYSA-N
XLogP4.79
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide
CID 172753135
2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
CID 151973157
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
phenyl 4-methoxybenzenesulfinate
CID 20694097
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
CID 74317219
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
anisole;cyanic acid
CID 174663500
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
CID 13292702
N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine
CID 69038885
disodium;anisole;sulfite
CID 158776652

Frequently Asked Questions

What is the IUPAC name of 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene?
The IUPAC name of 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene (CID 172731287) is 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene.
What is the SMILES notation for 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene?
The canonical SMILES for 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene is COc1ccc(OS(=O)N(CC#N)CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene?
The InChIKey is HVCSRGMBBSHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O6PS/c1-27-19-12-14-22(15-13-19)30-32(26)24(17-16-23)18-31(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21/h2-15H,17-18H2,1H3.
What are the key properties of 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene?
1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene has a molecular weight of 472.46 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene is sourced from PubChem (CID 172731287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).