2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate

C11H13N3O9S3 — CID 134882139

IUPAC2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
SMILESCS1(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)[O-])CCCCS1
InChIInChI=1S/C11H13N3O9S3/c1-25(5-3-2-4-24-25)23-14(19)10-7-8(12(15)16)6-9(13(17)18)11(10)26(20,21)22/h6-7H,2-5H2,1H3
InChIKeyXUVMQUFRNVJKBW-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.54
Rot. Bonds6

About 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate

2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate (PubChem CID 134882139) has the molecular formula C11H13N3O9S3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
PubChem CID134882139
Molecular FormulaC11H13N3O9S3
Molecular Weight427.44 g/mol
Exact Mass426.98
IUPAC Name2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
SMILESCS1(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)[O-])CCCCS1
InChIInChI=1S/C11H13N3O9S3/c1-25(5-3-2-4-24-25)23-14(19)10-7-8(12(15)16)6-9(13(17)18)11(10)26(20,21)22/h6-7H,2-5H2,1H3
InChIKeyXUVMQUFRNVJKBW-UHFFFAOYSA-N
XLogP2.54
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium
CID 134926646
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134881829
triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
(3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium
CID 134925832
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
CID 24839868
calcium bis(2,4,6-trinitrophenolate)
CID 517024
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
CID 54612016
2-methyl-1,3,5-trinitrobenzene
CID 87172748
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The IUPAC name of 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate (CID 134882139) is 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate.
What is the SMILES notation for 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The canonical SMILES for 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate is CS1(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)[O-])CCCCS1.
What is the InChIKey of 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The InChIKey is XUVMQUFRNVJKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O9S3/c1-25(5-3-2-4-24-25)23-14(19)10-7-8(12(15)16)6-9(13(17)18)11(10)26(20,21)22/h6-7H,2-5H2,1H3.
What are the key properties of 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate has a molecular weight of 427.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate is sourced from PubChem (CID 134882139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).