[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine

C20H22N3O5PS — CID 160843449

IUPAC[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine
SMILESNP(=O)(OCc1ccccc1)OCc1ccccc1.NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16NO3P.C6H6N2O2S/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;7-11-6-4-2-1-3-5(6)8(9)10/h1-10H,11-12H2,(H2,15,16);1-4H,7H2
InChIKeySIIHBDHXRSGHDN-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.05
Rot. Bonds8

About [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine

[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine (PubChem CID 160843449) has the molecular formula C20H22N3O5PS and a molecular weight of 447.45 g/mol. Its IUPAC name is [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine.

Molecular Properties

Compound Name[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine
PubChem CID160843449
Molecular FormulaC20H22N3O5PS
Molecular Weight447.45 g/mol
Exact Mass447.10
IUPAC Name[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine
SMILESNP(=O)(OCc1ccccc1)OCc1ccccc1.NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16NO3P.C6H6N2O2S/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;7-11-6-4-2-1-3-5(6)8(9)10/h1-10H,11-12H2,(H2,15,16);1-4H,7H2
InChIKeySIIHBDHXRSGHDN-UHFFFAOYSA-N
XLogP5.05
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[chloro(nitro)phosphoryl]oxymethylbenzene
CID 174417021
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
[amino(phenylmethoxy)phosphoryl] (2S)-2-aminopropanoate
CID 174953315
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
trisodium;bis(phenylmethoxy)phosphorylmethyl-dioxido-oxo-λ5-phosphane
CID 162188865
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985

Frequently Asked Questions

What is the IUPAC name of [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine?
The IUPAC name of [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine (CID 160843449) is [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine.
What is the SMILES notation for [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine?
The canonical SMILES for [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine is NP(=O)(OCc1ccccc1)OCc1ccccc1.NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine?
The InChIKey is SIIHBDHXRSGHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO3P.C6H6N2O2S/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;7-11-6-4-2-1-3-5(6)8(9)10/h1-10H,11-12H2,(H2,15,16);1-4H,7H2.
What are the key properties of [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine?
[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine has a molecular weight of 447.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine is sourced from PubChem (CID 160843449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).