[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium

C31H32N2O7PS2+ — CID 14444365

About [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium (PubChem CID 14444365) has the molecular formula C31H32N2O7PS2+ and a molecular weight of 639.71 g/mol. Its IUPAC name is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
• PubChem CID: 14444365
• Molecular Formula: C31H32N2O7PS2+
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.14
• IUPAC Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
• SMILES: COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O[P+](=S)S)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H31N2O7PS2/c1-20-18-33(30(35)32-29(20)34)28-17-26(40-41(42)43)27(39-28)19-38-31(21-7-5-4-6-8-21,22-9-13-24(36-2)14-10-22)23-11-15-25(37-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,42,43)/p+1
• InChIKey: DHPXRHKOGKLVHU-UHFFFAOYSA-O
• XLogP: 5.25
• TPSA: 101.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium (CID 14444365) is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium.

What is the SMILES notation for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The canonical SMILES for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium is COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O[P+](=S)S)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The InChIKey is DHPXRHKOGKLVHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31N2O7PS2/c1-20-18-33(30(35)32-29(20)34)28-17-26(40-41(42)43)27(39-28)19-38-31(21-7-5-4-6-8-21,22-9-13-24(36-2)14-10-22)23-11-15-25(37-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,42,43)/p+1.

What are the key properties of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium has a molecular weight of 639.71 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium is sourced from PubChem (CID 14444365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).