[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium

C12H17N2O5S+ — CID 143035339

IUPAC[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)OC)cc1C
InChIInChI=1S/C12H17N2O5S/c1-5-19-12(15)13-20(4,17)11-7-6-10(8-9(11)2)14(16)18-3/h6-8H,5H2,1-4H3/q+1
InChIKeyLOTIQWZTCNRIIQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.58
Rot. Bonds4

About [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium

[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium (PubChem CID 143035339) has the molecular formula C12H17N2O5S+ and a molecular weight of 301.34 g/mol. Its IUPAC name is [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium
PubChem CID143035339
Molecular FormulaC12H17N2O5S+
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)OC)cc1C
InChIInChI=1S/C12H17N2O5S/c1-5-19-12(15)13-20(4,17)11-7-6-10(8-9(11)2)14(16)18-3/h6-8H,5H2,1-4H3/q+1
InChIKeyLOTIQWZTCNRIIQ-UHFFFAOYSA-N
XLogP2.58
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 59673988
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
methoxy-[3-methyl-4-(methylaminomethyl)phenyl]-oxoazanium
CID 129044280
ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
CID 3090782
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
N-ethoxycarbonylethanesulfonimidic acid
CID 20718446
ethyl [(2-fluoro-4-nitrophenyl)-methyl-nitroso-λ4-sulfanyl]formate
CID 87598940
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679

Frequently Asked Questions

What is the IUPAC name of [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium?
The IUPAC name of [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium (CID 143035339) is [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium is CCOC(=O)N=S(C)(=O)c1ccc([N+](=O)OC)cc1C.
What is the InChIKey of [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium?
The InChIKey is LOTIQWZTCNRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O5S/c1-5-19-12(15)13-20(4,17)11-7-6-10(8-9(11)2)14(16)18-3/h6-8H,5H2,1-4H3/q+1.
What are the key properties of [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium?
[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium has a molecular weight of 301.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 143035339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).