3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

C50H62F9O10S2- — CID 123601102

IUPAC3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C24H22F6O7S2.C13H17F3O.C13H24O2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h4-13,15H,3,14H2,1-2H3,(H,31,32,33);5-9,17H,4H2,1-3H3;5-10H2,1-4H3/p-1
InChIKeyPXPAKVQRTFBDJB-UHFFFAOYSA-M
MW1058.15 g/mol
LogP13.67
Rot. Bonds18

About 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 123601102) has the molecular formula C50H62F9O10S2- and a molecular weight of 1058.15 g/mol. Its IUPAC name is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID123601102
Molecular FormulaC50H62F9O10S2-
Molecular Weight1058.15 g/mol
Exact Mass1057.36
IUPAC Name3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C24H22F6O7S2.C13H17F3O.C13H24O2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h4-13,15H,3,14H2,1-2H3,(H,31,32,33);5-9,17H,4H2,1-3H3;5-10H2,1-4H3/p-1
InChIKeyPXPAKVQRTFBDJB-UHFFFAOYSA-M
XLogP13.67
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.15
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[3-[4-[(6-Butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58364027
[4-[(6-Butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 58364028
3-[4-[(6-Butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364041
3-[4-[(6-Butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364042
3-[4-[(6-Ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364077
[(13S,17R)-17-hydroxy-13-methyl-17-[(E)-2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59757736
(1'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 68265325
(1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 68265331
(1'S,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 68265525
2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid
CID 70901436
6-[[3-(5,5-Dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 77445177
1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413286

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (CID 123601102) is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is PXPAKVQRTFBDJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22F6O7S2.C13H17F3O.C13H24O2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h4-13,15H,3,14H2,1-2H3,(H,31,32,33);5-9,17H,4H2,1-3H3;5-10H2,1-4H3/p-1.
What are the key properties of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1058.15 g/mol, XLogP of 13.67, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123601102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).