(3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate

C22H28F3N2O5PS3 — CID 174199086

About (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate

(3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 174199086) has the molecular formula C22H28F3N2O5PS3 and a molecular weight of 584.64 g/mol. Its IUPAC name is (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
• PubChem CID: 174199086
• Molecular Formula: C22H28F3N2O5PS3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.09
• IUPAC Name: (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
• SMILES: CCCCC1(C)CN(c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)N1PC
• InChI: InChI=1S/C22H28F3N2O5PS3/c1-5-6-12-21(2)15-26(16-10-8-7-9-11-16)17-13-19(34-4)18(32-36(30,31)22(23,24)25)14-20(17)35(28,29)27(21)33-3/h7-11,13-14,33H,5-6,12,15H2,1-4H3
• InChIKey: BZMYEVIHTZRHLU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 83.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?

The IUPAC name of (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate (CID 174199086) is (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate.

What is the SMILES notation for (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?

The canonical SMILES for (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate is CCCCC1(C)CN(c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)N1PC.

What is the InChIKey of (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?

The InChIKey is BZMYEVIHTZRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N2O5PS3/c1-5-6-12-21(2)15-26(16-10-8-7-9-11-16)17-13-19(34-4)18(32-36(30,31)22(23,24)25)14-20(17)35(28,29)27(21)33-3/h7-11,13-14,33H,5-6,12,15H2,1-4H3.

What are the key properties of (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?

(3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 584.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-butyl-3-methyl-2-methylphosphanyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 174199086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).