1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C32H38F12O12S — CID 59017702

About 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59017702) has the molecular formula C32H38F12O12S and a molecular weight of 874.69 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 59017702
• Molecular Formula: C32H38F12O12S
• Molecular Weight: 874.69 g/mol
• Exact Mass: 874.19
• IUPAC Name: 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCO)C(=O)OCCOC(=O)c1ccccc1SOOO
• InChI: InChI=1S/C32H38F12O12S/c1-6-26(4,23(48)53-14-13-51-20(46)18-9-7-8-10-19(18)57-56-55-50)16-27(5,24(49)52-12-11-45)15-25(2,3)22(47)54-17-28(35,36)30(39,40)32(43,44)31(41,42)29(37,38)21(33)34/h7-10,21,45,50H,6,11-17H2,1-5H3
• InChIKey: GTIGSNSLQKOSHU-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.69
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59017702) is 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCO)C(=O)OCCOC(=O)c1ccccc1SOOO.

What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is GTIGSNSLQKOSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F12O12S/c1-6-26(4,23(48)53-14-13-51-20(46)18-9-7-8-10-19(18)57-56-55-50)16-27(5,24(49)52-12-11-45)15-25(2,3)22(47)54-17-28(35,36)30(39,40)32(43,44)31(41,42)29(37,38)21(33)34/h7-10,21,45,50H,6,11-17H2,1-5H3.

What are the key properties of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 874.69 g/mol, XLogP of 7.56, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59017702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).