dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

C14H15NO10S2 — CID 2817571

IUPACdimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H15NO10S2/c1-24-13(16)11-10(8-3-5-9(6-4-8)15(18)19)12(14(17)25-2)27(22,23)7-26(11,20)21/h3-6,10-12H,7H2,1-2H3
InChIKeyCAFCFRPXPDGJNG-UHFFFAOYSA-N
MW421.41 g/mol
LogP-0.44
Rot. Bonds4

About dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate

dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (PubChem CID 2817571) has the molecular formula C14H15NO10S2 and a molecular weight of 421.41 g/mol. Its IUPAC name is dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
PubChem CID2817571
Molecular FormulaC14H15NO10S2
Molecular Weight421.41 g/mol
Exact Mass421.01
IUPAC Namedimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S(=O)(=O)CS1(=O)=O
InChIInChI=1S/C14H15NO10S2/c1-24-13(16)11-10(8-3-5-9(6-4-8)15(18)19)12(14(17)25-2)27(22,23)7-26(11,20)21/h3-6,10-12H,7H2,1-2H3
InChIKeyCAFCFRPXPDGJNG-UHFFFAOYSA-N
XLogP-0.44
TPSA164.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 5-[4-(dimethylamino)phenyl]-1,3-dithiane-4,6-dicarboxylate 1,1,3,3-tetraoxide
CID 609829
ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate
CID 102081192
methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
CID 135058012
methyl (2S,3R)-3-(4-nitrophenyl)-1,1-dioxothiolane-2-carboxylate
CID 135065674
ethyl (1S,6R)-6-(4-nitrophenyl)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)cyclohex-3-ene-1-carboxylate
CID 101675941
2-Methoxy-1-(4-nitrophenyl)-2-oxoethanesulfinate
CID 57055298
2-Methylsulfonyl-2-(4-nitrophenyl)acetic acid
CID 90176582
Ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 139350284
4-(4-Nitrophenyl)-1,1-dioxothiane-4-carboxylic acid
CID 142762724
(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid
CID 147670576
ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate
CID 174388900
dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 2305801

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (CID 2817571) is dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is CAFCFRPXPDGJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO10S2/c1-24-13(16)11-10(8-3-5-9(6-4-8)15(18)19)12(14(17)25-2)27(22,23)7-26(11,20)21/h3-6,10-12H,7H2,1-2H3.
What are the key properties of dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate has a molecular weight of 421.41 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 2817571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).