[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine

C30H43F15O9S — CID 90715642

About [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine

[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine (PubChem CID 90715642) has the molecular formula C30H43F15O9S and a molecular weight of 864.70 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine.

Molecular Properties

• Compound Name: [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine
• PubChem CID: 90715642
• Molecular Formula: C30H43F15O9S
• Molecular Weight: 864.70 g/mol
• Exact Mass: 864.24
• IUPAC Name: [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine
• SMILES: CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF
• InChI: InChI=1S/C15H17F13O2.C15H26O7S.F2/c1-4-10(2,3)9(29)30-6-5-7(13(22,23)24)11(18,19)14(25,26)15(27,28)12(20,21)8(16)17;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19;1-2/h7-8H,4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19)
• InChIKey: QVJOGMGQKWZOGE-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.70
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine?

The IUPAC name of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine (CID 90715642) is [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine.

What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine?

The canonical SMILES for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine is CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.FF.

What is the InChIKey of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine?

The InChIKey is QVJOGMGQKWZOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F13O2.C15H26O7S.F2/c1-4-10(2,3)9(29)30-6-5-7(13(22,23)24)11(18,19)14(25,26)15(27,28)12(20,21)8(16)17;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19;1-2/h7-8H,4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19);.

What are the key properties of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine?

[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine has a molecular weight of 864.70 g/mol, XLogP of 8.50, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine is sourced from PubChem (CID 90715642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).