5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C24H31ClFN2O5PS — CID 156804328

About 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 156804328) has the molecular formula C24H31ClFN2O5PS and a molecular weight of 545.01 g/mol. Its IUPAC name is 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 156804328
• Molecular Formula: C24H31ClFN2O5PS
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.14
• IUPAC Name: 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(OCC1CCC(n3cc(Cl)c(=O)[nH]c3=S)O1)O2
• InChI: InChI=1S/C24H31ClFN2O5PS/c1-23(2,3)15-9-16(24(4,5)6)20-14(19(15)26)12-31-34(33-20)30-11-13-7-8-18(32-13)28-10-17(25)21(29)27-22(28)35/h9-10,13,18H,7-8,11-12H2,1-6H3,(H,27,29,35)
• InChIKey: KNERSSYQBUSXDA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 156804328) is 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(OCC1CCC(n3cc(Cl)c(=O)[nH]c3=S)O1)O2.

What is the InChIKey of 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is KNERSSYQBUSXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN2O5PS/c1-23(2,3)15-9-16(24(4,5)6)20-14(19(15)26)12-31-34(33-20)30-11-13-7-8-18(32-13)28-10-17(25)21(29)27-22(28)35/h9-10,13,18H,7-8,11-12H2,1-6H3,(H,27,29,35).

What are the key properties of 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 545.01 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 156804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).