12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride

C46H73F13O5S — CID 23530365

IUPAC12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
SMILESCCC(CCCCCCCCCC1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F
InChIInChI=1S/C46H73F13O5S/c1-4-35(65(59,61)62)19-15-11-7-5-9-13-17-21-37-32-24-34(28-42(45(53,54)55,46(56,57)58)64-29-63-3)40(26-32)38(37)22-18-14-10-6-8-12-16-20-36-30(2)39-25-31(36)23-33(39)27-41(60,43(47,48)49)44(50,51)52/h30-40,60H,4-29H2,1-3H3
InChIKeyBKCUOYIDSSOFBC-UHFFFAOYSA-N
MW985.13 g/mol
LogP15.00
Rot. Bonds29

About 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride

12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride (PubChem CID 23530365) has the molecular formula C46H73F13O5S and a molecular weight of 985.13 g/mol. Its IUPAC name is 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride.

Molecular Properties

Compound Name12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
PubChem CID23530365
Molecular FormulaC46H73F13O5S
Molecular Weight985.13 g/mol
Exact Mass984.50
IUPAC Name12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
SMILESCCC(CCCCCCCCCC1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F
InChIInChI=1S/C46H73F13O5S/c1-4-35(65(59,61)62)19-15-11-7-5-9-13-17-21-37-32-24-34(28-42(45(53,54)55,46(56,57)58)64-29-63-3)40(26-32)38(37)22-18-14-10-6-8-12-16-20-36-30(2)39-25-31(36)23-33(39)27-41(60,43(47,48)49)44(50,51)52/h30-40,60H,4-29H2,1-3H3
InChIKeyBKCUOYIDSSOFBC-UHFFFAOYSA-N
XLogP15.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.13
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride with MolForge

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Related Compounds

Cyclohexyl 1-[3-[2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743861
2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
CID 20743864
2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743865
12-[3-Methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
CID 23530367
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
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
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
CID 23570097
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
CID 23570104
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
CID 23570112

Frequently Asked Questions

What is the IUPAC name of 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride?
The IUPAC name of 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride (CID 23530365) is 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride.
What is the SMILES notation for 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride?
The canonical SMILES for 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride is CCC(CCCCCCCCCC1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F.
What is the InChIKey of 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride?
The InChIKey is BKCUOYIDSSOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73F13O5S/c1-4-35(65(59,61)62)19-15-11-7-5-9-13-17-21-37-32-24-34(28-42(45(53,54)55,46(56,57)58)64-29-63-3)40(26-32)38(37)22-18-14-10-6-8-12-16-20-36-30(2)39-25-31(36)23-33(39)27-41(60,43(47,48)49)44(50,51)52/h30-40,60H,4-29H2,1-3H3.
What are the key properties of 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride?
12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride has a molecular weight of 985.13 g/mol, XLogP of 15.00, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[9-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride is sourced from PubChem (CID 23530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).