[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C23H21F9NO12S4- — CID 58571923

IUPAC[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14H,3,12-13H2,1-2H3/q-1
InChIKeyYLZMLDHBBYNVJS-UHFFFAOYSA-N
MW802.67 g/mol
LogP4.85
Rot. Bonds16

About [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58571923) has the molecular formula C23H21F9NO12S4- and a molecular weight of 802.67 g/mol. Its IUPAC name is [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58571923
Molecular FormulaC23H21F9NO12S4-
Molecular Weight802.67 g/mol
Exact Mass801.98
IUPAC Name[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14H,3,12-13H2,1-2H3/q-1
InChIKeyYLZMLDHBBYNVJS-UHFFFAOYSA-N
XLogP4.85
TPSA195.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
4-(Nonafluorobutylsulfonyloxy)benzoic acid ethyl ester
CID 10789614
Benzoic acid, 4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester
CID 11120057
Cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
CID 44518389
4-(Trifluoromethylsulfonyloxy)benzoic acid butyl ester
CID 101959814
Ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 134998154
Ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
CID 135031932
Butyl 4-(4-fluorophenyl)sulfonyloxybenzoate
CID 1750187
Ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate
CID 10530075
Ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 11749143
[4-(2-Ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate
CID 19770040
[4-[1-Ethoxy-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-2-oxoethyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 19770055

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 58571923) is [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is YLZMLDHBBYNVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14H,3,12-13H2,1-2H3/q-1.
What are the key properties of [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 802.67 g/mol, XLogP of 4.85, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58571923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).