[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate

C29H33NO6P2S4 — CID 143334805

About [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate (PubChem CID 143334805) has the molecular formula C29H33NO6P2S4 and a molecular weight of 681.80 g/mol. Its IUPAC name is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate
• PubChem CID: 143334805
• Molecular Formula: C29H33NO6P2S4
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.07
• IUPAC Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate
• SMILES: CC(C)COc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1
• InChI: InChI=1S/C29H33NO6P2S4/c1-19(2)18-34-26-15-6-20(17-30-28(33)36-29(3,4)5)16-25(26)27(32)35-22-9-13-24(14-10-22)38(40)41-37(39,42-38)23-11-7-21(31)8-12-23/h6-16,19,31H,17-18H2,1-5H3,(H,30,33)
• InChIKey: PXCFENFBLCJTAM-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate?

The IUPAC name of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate (CID 143334805) is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate.

What is the SMILES notation for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate?

The canonical SMILES for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate is CC(C)COc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.

What is the InChIKey of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate?

The InChIKey is PXCFENFBLCJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6P2S4/c1-19(2)18-34-26-15-6-20(17-30-28(33)36-29(3,4)5)16-25(26)27(32)35-22-9-13-24(14-10-22)38(40)41-37(39,42-38)23-11-7-21(31)8-12-23/h6-16,19,31H,17-18H2,1-5H3,(H,30,33).

What are the key properties of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate?

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate has a molecular weight of 681.80 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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] 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 143334805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).