diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate

C11H16NO8PS — CID 175112608

IUPACdiethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate
SMILESCCOP(=O)(OCC)OS(=O)(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16NO8PS/c1-4-18-21(15,19-5-2)20-22(16,17)10-8-6-7-9(3)11(10)12(13)14/h6-8H,4-5H2,1-3H3
InChIKeyTVKHWCGSLCFHBB-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.79
Rot. Bonds8

About diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate

diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate (PubChem CID 175112608) has the molecular formula C11H16NO8PS and a molecular weight of 353.29 g/mol. Its IUPAC name is diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate.

Molecular Properties

Compound Namediethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate
PubChem CID175112608
Molecular FormulaC11H16NO8PS
Molecular Weight353.29 g/mol
Exact Mass353.03
IUPAC Namediethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate
SMILESCCOP(=O)(OCC)OS(=O)(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16NO8PS/c1-4-18-21(15,19-5-2)20-22(16,17)10-8-6-7-9(3)11(10)12(13)14/h6-8H,4-5H2,1-3H3
InChIKeyTVKHWCGSLCFHBB-UHFFFAOYSA-N
XLogP2.79
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate
CID 174621975
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide
CID 114041927
(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
diethyl (3-nitrophenyl) phosphate
CID 521179
1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
CID 133393198
methyl-(3-methyl-2-nitrophenyl)phosphinic acid
CID 126564150
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate?
The IUPAC name of diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate (CID 175112608) is diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate.
What is the SMILES notation for diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate?
The canonical SMILES for diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate is CCOP(=O)(OCC)OS(=O)(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate?
The InChIKey is TVKHWCGSLCFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO8PS/c1-4-18-21(15,19-5-2)20-22(16,17)10-8-6-7-9(3)11(10)12(13)14/h6-8H,4-5H2,1-3H3.
What are the key properties of diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate?
diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate has a molecular weight of 353.29 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate is sourced from PubChem (CID 175112608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).