(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide

C₁₇H₂₅BF₃NO₃S — CID 153425139

About (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide

(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide (PubChem CID 153425139) has the molecular formula C₁₇H₂₅BF₃NO₃S and a molecular weight of 391.26 g/mol. Its IUPAC name is (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide.

Molecular Properties

• Compound Name: (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
• PubChem CID: 153425139
• Molecular Formula: C₁₇H₂₅BF₃NO₃S
• Molecular Weight: 391.26 g/mol
• Exact Mass: 391.16
• IUPAC Name: (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
• SMILES: CC(C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F)S(N)=O
• InChI: InChI=1S/C17H25BF3NO3S/c1-11(26(22)23)10-14(17(19,20)21)12-6-8-13(9-7-12)18-24-15(2,3)16(4,5)25-18/h6-9,11,14H,10,22H2,1-5H3/t11?,14-,26?/m1/s1
• InChIKey: MDIMWYWBZLQLJH-RYFODTHPSA-N
• XLogP: 3.03
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.26
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?

The IUPAC name of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide (CID 153425139) is (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide.

What is the SMILES notation for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?

The canonical SMILES for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide is CC(C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F)S(N)=O.

What is the InChIKey of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?

The InChIKey is MDIMWYWBZLQLJH-RYFODTHPSA-N. The full InChI is InChI=1S/C17H25BF3NO3S/c1-11(26(22)23)10-14(17(19,20)21)12-6-8-13(9-7-12)18-24-15(2,3)16(4,5)25-18/h6-9,11,14H,10,22H2,1-5H3/t11?,14-,26?/m1/s1.

What are the key properties of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?

(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide has a molecular weight of 391.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide is sourced from PubChem (CID 153425139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153425139 — identifiers, structure, computed properties (public domain)

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