bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium

C36H42O7PS2+ — CID 66642777

About bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium

bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium (PubChem CID 66642777) has the molecular formula C36H42O7PS2+ and a molecular weight of 681.83 g/mol. Its IUPAC name is bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium
• PubChem CID: 66642777
• Molecular Formula: C36H42O7PS2+
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.21
• IUPAC Name: bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium
• SMILES: Cc1cc(OCO[P+](=O)OCOc2cc(C)c(Sc3ccc(O)c(C(C)C)c3)c(C)c2)cc(C)c1Sc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C36H41O7PS2/c1-21(2)31-17-29(9-11-33(31)37)45-35-23(5)13-27(14-24(35)6)40-19-42-44(39)43-20-41-28-15-25(7)36(26(8)16-28)46-30-10-12-34(38)32(18-30)22(3)4/h9-18,21-22H,19-20H2,1-8H3,(H-,37,38)/p+1
• InChIKey: DHDBGBWYTBBJIG-UHFFFAOYSA-O
• XLogP: 10.94
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The IUPAC name of bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium (CID 66642777) is bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium.

What is the SMILES notation for bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The canonical SMILES for bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium is Cc1cc(OCO[P+](=O)OCOc2cc(C)c(Sc3ccc(O)c(C(C)C)c3)c(C)c2)cc(C)c1Sc1ccc(O)c(C(C)C)c1.

What is the InChIKey of bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The InChIKey is DHDBGBWYTBBJIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41O7PS2/c1-21(2)31-17-29(9-11-33(31)37)45-35-23(5)13-27(14-24(35)6)40-19-42-44(39)43-20-41-28-15-25(7)36(26(8)16-28)46-30-10-12-34(38)32(18-30)22(3)4/h9-18,21-22H,19-20H2,1-8H3,(H-,37,38)/p+1.

What are the key properties of bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium has a molecular weight of 681.83 g/mol, XLogP of 10.94, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium is sourced from PubChem (CID 66642777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).