1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride

C28H37F13O5S — CID 23530368

IUPAC1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride
SMILESCCC(C1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F
InChIInChI=1S/C28H37F13O5S/c1-4-19(47(41,43)44)21-14-6-16(10-24(27(35,36)37,28(38,39)40)46-11-45-3)18(8-14)22(21)20-12(2)17-7-13(20)5-15(17)9-23(42,25(29,30)31)26(32,33)34/h12-22,42H,4-11H2,1-3H3
InChIKeyYDBKWMMXOXLHPB-UHFFFAOYSA-N
MW732.64 g/mol
LogP7.98
Rot. Bonds11

About 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride

1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride (PubChem CID 23530368) has the molecular formula C28H37F13O5S and a molecular weight of 732.64 g/mol. Its IUPAC name is 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride
PubChem CID23530368
Molecular FormulaC28H37F13O5S
Molecular Weight732.64 g/mol
Exact Mass732.22
IUPAC Name1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride
SMILESCCC(C1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F
InChIInChI=1S/C28H37F13O5S/c1-4-19(47(41,43)44)21-14-6-16(10-24(27(35,36)37,28(38,39)40)46-11-45-3)18(8-14)22(21)20-12(2)17-7-13(20)5-15(17)9-23(42,25(29,30)31)26(32,33)34/h12-22,42H,4-11H2,1-3H3
InChIKeyYDBKWMMXOXLHPB-UHFFFAOYSA-N
XLogP7.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.64
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
The IUPAC name of 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride (CID 23530368) is 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride.
What is the SMILES notation for 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
The canonical SMILES for 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride is CCC(C1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F.
What is the InChIKey of 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
The InChIKey is YDBKWMMXOXLHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F13O5S/c1-4-19(47(41,43)44)21-14-6-16(10-24(27(35,36)37,28(38,39)40)46-11-45-3)18(8-14)22(21)20-12(2)17-7-13(20)5-15(17)9-23(42,25(29,30)31)26(32,33)34/h12-22,42H,4-11H2,1-3H3.
What are the key properties of 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride has a molecular weight of 732.64 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride is sourced from PubChem (CID 23530368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).