9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane

C28H32N6O13S4 — CID 102398687

About 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane

9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane (PubChem CID 102398687) has the molecular formula C28H32N6O13S4 and a molecular weight of 788.86 g/mol. Its IUPAC name is 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane.

Molecular Properties

• Compound Name: 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane
• PubChem CID: 102398687
• Molecular Formula: C28H32N6O13S4
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.09
• IUPAC Name: 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane
• SMILES: CSCOCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C28H32N6O13S4/c1-48-21-47-20-22-18-30(50(43,44)27-10-4-24(5-11-27)33(37)38)16-14-29(49(41,42)26-8-2-23(3-9-26)32(35)36)15-17-31(19-22)51(45,46)28-12-6-25(7-13-28)34(39)40/h2-13,22H,14-21H2,1H3
• InChIKey: QAJBRLKAVCGMJD-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 250.79 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane?

The IUPAC name of 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane (CID 102398687) is 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane.

What is the SMILES notation for 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane?

The canonical SMILES for 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane is CSCOCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane?

The InChIKey is QAJBRLKAVCGMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O13S4/c1-48-21-47-20-22-18-30(50(43,44)27-10-4-24(5-11-27)33(37)38)16-14-29(49(41,42)26-8-2-23(3-9-26)32(35)36)15-17-31(19-22)51(45,46)28-12-6-25(7-13-28)34(39)40/h2-13,22H,14-21H2,1H3.

What are the key properties of 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane?

9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane has a molecular weight of 788.86 g/mol, XLogP of 2.75, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane is sourced from PubChem (CID 102398687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).