(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium

C15H22N3O9S3+ — CID 134926646

IUPAC(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium
SMILESCC1SCCCCS(C)(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)C1C
InChIInChI=1S/C15H21N3O9S3/c1-10-11(2)29(3,7-5-4-6-28-10)27-18(23)14-9-12(16(19)20)8-13(17(21)22)15(14)30(24,25)26/h8-11H,4-7H2,1-3H3/p+1
InChIKeyRAKNLMBKEMROJW-UHFFFAOYSA-O
MW484.55 g/mol
LogP3.75
Rot. Bonds6

About (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium

(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium (PubChem CID 134926646) has the molecular formula C15H22N3O9S3+ and a molecular weight of 484.55 g/mol. Its IUPAC name is (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium.

Molecular Properties

Compound Name(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium
PubChem CID134926646
Molecular FormulaC15H22N3O9S3+
Molecular Weight484.55 g/mol
Exact Mass484.05
IUPAC Name(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium
SMILESCC1SCCCCS(C)(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)C1C
InChIInChI=1S/C15H21N3O9S3/c1-10-11(2)29(3,7-5-4-6-28-10)27-18(23)14-9-12(16(19)20)8-13(17(21)22)15(14)30(24,25)26/h8-11H,4-7H2,1-3H3/p+1
InChIKeyRAKNLMBKEMROJW-UHFFFAOYSA-O
XLogP3.75
TPSA169.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139
(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-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134881829
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)
CID 131880791
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049
4-[bis(2-chloroethyl)amino]butanoic acid;2,4,6-trinitrobenzenesulfonic acid
CID 53447219
triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
CID 130310552

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium?
The IUPAC name of (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium (CID 134926646) is (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium.
What is the SMILES notation for (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium?
The canonical SMILES for (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium is CC1SCCCCS(C)(O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)C1C.
What is the InChIKey of (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium?
The InChIKey is RAKNLMBKEMROJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O9S3/c1-10-11(2)29(3,7-5-4-6-28-10)27-18(23)14-9-12(16(19)20)8-13(17(21)22)15(14)30(24,25)26/h8-11H,4-7H2,1-3H3/p+1.
What are the key properties of (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium?
(3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium has a molecular weight of 484.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitro-2-sulfophenyl)-oxo-[(1,2,3-trimethyl-1,4-dithiocan-1-yl)oxy]azanium is sourced from PubChem (CID 134926646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).