2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid

C17H15F13O7S — CID 18393321

About 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid

2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid (PubChem CID 18393321) has the molecular formula C17H15F13O7S and a molecular weight of 610.34 g/mol. Its IUPAC name is 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
• PubChem CID: 18393321
• Molecular Formula: C17H15F13O7S
• Molecular Weight: 610.34 g/mol
• Exact Mass: 610.03
• IUPAC Name: 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c([C@H](C)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)c1
• InChI: InChI=1S/C17H15F13O7S/c1-8-3-4-11(38(31,32)33)10(5-8)9(2)6-34-7-12(18,19)35-13(20,21)14(22,23)36-15(24,25)16(26,27)37-17(28,29)30/h3-5,9H,6-7H2,1-2H3,(H,31,32,33)/t9-/m1/s1
• InChIKey: RDCFJJQDSIUPAT-SECBINFHSA-N
• XLogP: 5.90
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.34
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid (CID 18393321) is 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c([C@H](C)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)c1.

What is the InChIKey of 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid?

The InChIKey is RDCFJJQDSIUPAT-SECBINFHSA-N. The full InChI is InChI=1S/C17H15F13O7S/c1-8-3-4-11(38(31,32)33)10(5-8)9(2)6-34-7-12(18,19)35-13(20,21)14(22,23)36-15(24,25)16(26,27)37-17(28,29)30/h3-5,9H,6-7H2,1-2H3,(H,31,32,33)/t9-/m1/s1.

What are the key properties of 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid?

2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid has a molecular weight of 610.34 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 18393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).