1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine

C31H39F19O9S — CID 90706361

About 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine

1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine (PubChem CID 90706361) has the molecular formula C31H39F19O9S and a molecular weight of 948.67 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine.

Molecular Properties

• Compound Name: 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine
• PubChem CID: 90706361
• Molecular Formula: C31H39F19O9S
• Molecular Weight: 948.67 g/mol
• Exact Mass: 948.20
• IUPAC Name: 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine
• SMILES: CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF
• InChI: InChI=1S/C31H39F17O9S.F2/c1-7-24(5,14-23(3,4)21(52)57-11-16(49)10-56-18(50)13-58-12-15(2)19(51)54-6)22(53)55-9-8-17(27(38,39)40)25(34,35)28(41,42)30(45,46)31(47,48)29(43,44)26(36,37)20(32)33;1-2/h15-17,20,49H,7-14H2,1-6H3
• InChIKey: DVQHWFSZAIEAGD-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.67
LogP ≤ 5	8.84
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine?

The IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine (CID 90706361) is 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine.

What is the SMILES notation for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine?

The canonical SMILES for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF.

What is the InChIKey of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine?

The InChIKey is DVQHWFSZAIEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F17O9S.F2/c1-7-24(5,14-23(3,4)21(52)57-11-16(49)10-56-18(50)13-58-12-15(2)19(51)54-6)22(53)55-9-8-17(27(38,39)40)25(34,35)28(41,42)30(45,46)31(47,48)29(43,44)26(36,37)20(32)33;1-2/h15-17,20,49H,7-14H2,1-6H3;.

What are the key properties of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine?

1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine has a molecular weight of 948.67 g/mol, XLogP of 8.84, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine is sourced from PubChem (CID 90706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).