[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate

C21H23N4O11PS2 — CID 90323399

About [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate (PubChem CID 90323399) has the molecular formula C21H23N4O11PS2 and a molecular weight of 602.54 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
• PubChem CID: 90323399
• Molecular Formula: C21H23N4O11PS2
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.05
• IUPAC Name: [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
• SMILES: Nc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1
• InChI: InChI=1S/C21H23N4O11PS2/c22-14-1-6-19(35-20(26)12-16(36-25(30)31)13-33-24(28)29)18(11-14)21(27)34-15-2-4-17(5-3-15)37(38,39)23-7-9-32-10-8-23/h1-6,11,16H,7-10,12-13,22H2,(H,38,39)
• InChIKey: NSCGOWAYVPDPGA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 195.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate (CID 90323399) is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate.

What is the SMILES notation for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The canonical SMILES for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate is Nc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1.

What is the InChIKey of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The InChIKey is NSCGOWAYVPDPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O11PS2/c22-14-1-6-19(35-20(26)12-16(36-25(30)31)13-33-24(28)29)18(11-14)21(27)34-15-2-4-17(5-3-15)37(38,39)23-7-9-32-10-8-23/h1-6,11,16H,7-10,12-13,22H2,(H,38,39).

What are the key properties of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate has a molecular weight of 602.54 g/mol, XLogP of 1.77, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).