[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate

C27H25NO9P2S4 — CID 158325767

About [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate (PubChem CID 158325767) has the molecular formula C27H25NO9P2S4 and a molecular weight of 697.71 g/mol. Its IUPAC name is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate
• PubChem CID: 158325767
• Molecular Formula: C27H25NO9P2S4
• Molecular Weight: 697.71 g/mol
• Exact Mass: 696.99
• IUPAC Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate
• SMILES: CCC(CC(=O)Cc1ccc(OC(C)=O)c(C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c1)O[N+](=O)[O-]
• InChI: InChI=1S/C27H25NO9P2S4/c1-3-21(37-28(33)34)16-20(31)14-18-4-13-26(35-17(2)29)25(15-18)27(32)36-22-7-11-24(12-8-22)39(41)42-38(40,43-39)23-9-5-19(30)6-10-23/h4-13,15,21,30H,3,14,16H2,1-2H3
• InChIKey: BUWIDTPMXRBJTK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 142.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate?

The IUPAC name of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate (CID 158325767) is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate.

What is the SMILES notation for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate?

The canonical SMILES for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate is CCC(CC(=O)Cc1ccc(OC(C)=O)c(C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c1)O[N+](=O)[O-].

What is the InChIKey of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate?

The InChIKey is BUWIDTPMXRBJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO9P2S4/c1-3-21(37-28(33)34)16-20(31)14-18-4-13-26(35-17(2)29)25(15-18)27(32)36-22-7-11-24(12-8-22)39(41)42-38(40,43-39)23-9-5-19(30)6-10-23/h4-13,15,21,30H,3,14,16H2,1-2H3.

What are the key properties of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate?

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate has a molecular weight of 697.71 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate is sourced from PubChem (CID 158325767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).