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

C14H15NO10S2 — CID 2305801

IUPACdimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](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/t10?,11-,12+
InChIKeyCAFCFRPXPDGJNG-YOGCLGLASA-N
MW421.41 g/mol
LogP-0.44
Rot. Bonds4

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

dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (PubChem CID 2305801) has the molecular formula C14H15NO10S2 and a molecular weight of 421.41 g/mol. Its IUPAC name is dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
PubChem CID2305801
Molecular FormulaC14H15NO10S2
Molecular Weight421.41 g/mol
Exact Mass421.01
IUPAC Namedimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](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/t10?,11-,12+
InChIKeyCAFCFRPXPDGJNG-YOGCLGLASA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The IUPAC name of dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate (CID 2305801) is dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O.
What is the InChIKey of dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
The InChIKey is CAFCFRPXPDGJNG-YOGCLGLASA-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/t10?,11-,12+.
What are the key properties of dimethyl (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate?
dimethyl (4S,6R)-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 (4S,6R)-5-(4-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate is sourced from PubChem (CID 2305801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).