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

C17H25F7O4S — CID 23530369

IUPAC1-[3-methyl-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)C1C)S(=O)(=O)F
InChIInChI=1S/C17H25F7O4S/c1-4-13(29(24,25)26)14-9(2)12-6-10(14)5-11(12)7-15(16(18,19)20,17(21,22)23)28-8-27-3/h9-14H,4-8H2,1-3H3
InChIKeyYROXECSCGVQFEX-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.85
Rot. Bonds8

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

1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride (PubChem CID 23530369) has the molecular formula C17H25F7O4S and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[3-methyl-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-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride
PubChem CID23530369
Molecular FormulaC17H25F7O4S
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name1-[3-methyl-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)C1C)S(=O)(=O)F
InChIInChI=1S/C17H25F7O4S/c1-4-13(29(24,25)26)14-9(2)12-6-10(14)5-11(12)7-15(16(18,19)20,17(21,22)23)28-8-27-3/h9-14H,4-8H2,1-3H3
InChIKeyYROXECSCGVQFEX-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-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-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride (CID 23530369) is 1-[3-methyl-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-methyl-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-methyl-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)C1C)S(=O)(=O)F.
What is the InChIKey of 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
The InChIKey is YROXECSCGVQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F7O4S/c1-4-13(29(24,25)26)14-9(2)12-6-10(14)5-11(12)7-15(16(18,19)20,17(21,22)23)28-8-27-3/h9-14H,4-8H2,1-3H3.
What are the key properties of 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride?
1-[3-methyl-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 458.44 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-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 23530369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).