5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate

C37H33F16NO14S2-2 — CID 159249501

IUPAC5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Cc1ccc(C)cc1)C(F)(F)F.C=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F8O7S.C18H17F8NO7S/c1-11-4-6-13(7-5-11)10-14(28)17(18(23,24)25,34-15(29)12(2)20)33-9-3-8-16(21,22)19(26,27)35(30,31)32;1-11(19)13(28)34-16(17(22,23)24,14(29)27-10-12-6-3-2-4-7-12)33-9-5-8-15(20,21)18(25,26)35(30,31)32/h4-7H,2-3,8-10H2,1H3,(H,30,31,32);2-4,6-7H,1,5,8-10H2,(H,27,29)(H,30,31,32)/p-2
InChIKeyKVCLHGOCLCOHLF-UHFFFAOYSA-L
MW1083.77 g/mol
LogP7.12
Rot. Bonds24

About 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate

5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate (PubChem CID 159249501) has the molecular formula C37H33F16NO14S2-2 and a molecular weight of 1083.77 g/mol. Its IUPAC name is 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate.

Molecular Properties

Compound Name5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate
PubChem CID159249501
Molecular FormulaC37H33F16NO14S2-2
Molecular Weight1083.77 g/mol
Exact Mass1083.11
IUPAC Name5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Cc1ccc(C)cc1)C(F)(F)F.C=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F8O7S.C18H17F8NO7S/c1-11-4-6-13(7-5-11)10-14(28)17(18(23,24)25,34-15(29)12(2)20)33-9-3-8-16(21,22)19(26,27)35(30,31)32;1-11(19)13(28)34-16(17(22,23)24,14(29)27-10-12-6-3-2-4-7-12)33-9-5-8-15(20,21)18(25,26)35(30,31)32/h4-7H,2-3,8-10H2,1H3,(H,30,31,32);2-4,6-7H,1,5,8-10H2,(H,27,29)(H,30,31,32)/p-2
InChIKeyKVCLHGOCLCOHLF-UHFFFAOYSA-L
XLogP7.12
TPSA231.63 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.77
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate with MolForge

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Related Compounds

4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614207
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate
CID 161175037
2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140613868
5-[3-(tert-butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614059
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-phenoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
CID 140614035
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
CID 140614491
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614614
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid
CID 161369056
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
CID 140614179

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate?
The IUPAC name of 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate (CID 159249501) is 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate.
What is the SMILES notation for 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate?
The canonical SMILES for 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate is C=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Cc1ccc(C)cc1)C(F)(F)F.C=C(F)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F.
What is the InChIKey of 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate?
The InChIKey is KVCLHGOCLCOHLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H18F8O7S.C18H17F8NO7S/c1-11-4-6-13(7-5-11)10-14(28)17(18(23,24)25,34-15(29)12(2)20)33-9-3-8-16(21,22)19(26,27)35(30,31)32;1-11(19)13(28)34-16(17(22,23)24,14(29)27-10-12-6-3-2-4-7-12)33-9-5-8-15(20,21)18(25,26)35(30,31)32/h4-7H,2-3,8-10H2,1H3,(H,30,31,32);2-4,6-7H,1,5,8-10H2,(H,27,29)(H,30,31,32)/p-2.
What are the key properties of 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate?
5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate has a molecular weight of 1083.77 g/mol, XLogP of 7.12, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate;1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-4-(4-methylphenyl)-3-oxobutan-2-yl]oxypentane-1-sulfonate is sourced from PubChem (CID 159249501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).