boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate

C35H69BF13O9S- — CID 158812682

About boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate

boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate (PubChem CID 158812682) has the molecular formula C35H69BF13O9S- and a molecular weight of 923.78 g/mol. Its IUPAC name is boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate
• PubChem CID: 158812682
• Molecular Formula: C35H69BF13O9S-
• Molecular Weight: 923.78 g/mol
• Exact Mass: 923.46
• IUPAC Name: boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate
• SMILES: C.C.C.C.C.CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC.CCC(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF.[BH4-]
• InChI: InChI=1S/C17H30O7S.C13H15F11O2.5CH4.BH4.F2/c1-7-16(2,3)15(21)24-9-12(18)8-23-13(19)10-25-11-17(4,5)14(20)22-6;1-3-6(2)8(25)26-5-4-7(12(20,21)22)10(16,17)13(23,24)11(18,19)9(14)15;;;;;;;1-2/h12,18H,7-11H2,1-6H3;6-7,9H,3-5H2,1-2H3;6*1H4;/q;;;;;;;-1
• InChIKey: IUWOUHUQXCSOJG-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.78
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate?

The IUPAC name of boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate (CID 158812682) is boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate.

What is the SMILES notation for boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate?

The canonical SMILES for boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate is C.C.C.C.C.CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC.CCC(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF.[BH4-].

What is the InChIKey of boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate?

The InChIKey is IUWOUHUQXCSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7S.C13H15F11O2.5CH4.BH4.F2/c1-7-16(2,3)15(21)24-9-12(18)8-23-13(19)10-25-11-17(4,5)14(20)22-6;1-3-6(2)8(25)26-5-4-7(12(20,21)22)10(16,17)13(23,24)11(18,19)9(14)15;;;;;;;1-2/h12,18H,7-11H2,1-6H3;6-7,9H,3-5H2,1-2H3;6*1H4;/q;;;;;;;-1;.

What are the key properties of boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate?

boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate has a molecular weight of 923.78 g/mol, XLogP of 9.69, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate is sourced from PubChem (CID 158812682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).