2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C35H44F12O9S — CID 157406778

IUPAC2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H28F6O7S.C14H16F6O2/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-3-9(2)10-4-6-11(7-5-10)22-8-12(21,13(15,16)17)14(18,19)20/h12-13H,4-11H2,1-3H3,(H,30,31,32);4-7,9,21H,3,8H2,1-2H3
InChIKeyBNURBMSYJGUJQF-UHFFFAOYSA-N
MW868.77 g/mol
LogP9.03
Rot. Bonds12

About 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 157406778) has the molecular formula C35H44F12O9S and a molecular weight of 868.77 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID157406778
Molecular FormulaC35H44F12O9S
Molecular Weight868.77 g/mol
Exact Mass868.25
IUPAC Name2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H28F6O7S.C14H16F6O2/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-3-9(2)10-4-6-11(7-5-10)22-8-12(21,13(15,16)17)14(18,19)20/h12-13H,4-11H2,1-3H3,(H,30,31,32);4-7,9,21H,3,8H2,1-2H3
InChIKeyBNURBMSYJGUJQF-UHFFFAOYSA-N
XLogP9.03
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.77
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 157406778) is 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is BNURBMSYJGUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O7S.C14H16F6O2/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-3-9(2)10-4-6-11(7-5-10)22-8-12(21,13(15,16)17)14(18,19)20/h12-13H,4-11H2,1-3H3,(H,30,31,32);4-7,9,21H,3,8H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 868.77 g/mol, XLogP of 9.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 157406778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).