[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

C80H49Br18F16O29S3-3 — CID 161301608

IUPAC[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CCOC(=O)c1c(Br)cc(Br)cc1Br)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(Oc1cc(OC(=O)c2c(Br)cc(Br)cc2Br)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2c(Br)cc(Br)cc2Br)c1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C31H12Br9F3O11S.C21H18Br3F5O7S.C15H12Br3F5O4.C13H10Br3F3O7S/c32-10-1-14(35)23(15(36)2-10)27(44)51-13-7-20(52-28(45)24-16(37)3-11(33)4-17(24)38)26(30(47)54-22(31(41,42)43)9-55(48,49)50)21(8-13)53-29(46)25-18(39)5-12(34)6-19(25)40;22-11-3-12(23)15(13(24)4-11)17(31)36-19-5-8-1-9(6-19)14(10(2-8)7-19)16(30)35-18(20(25,26)27)21(28,29)37(32,33)34;1-14(19,20)13(15(21,22)23)27-10(24)3-2-4-26-12(25)11-8(17)5-7(16)6-9(11)18;14-6-3-7(15)11(8(16)4-6)12(21)25-2-1-10(20)26-9(13(17,18)19)5-27(22,23)24/h1-8,22H,9H2,(H,48,49,50);3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34);5-6,13H,2-4H2,1H3;3-4,9H,1-2,5H2,(H,22,23,24)/p-3
InChIKeyVHRSETXPFICOKZ-UHFFFAOYSA-K
MW3312.68 g/mol
LogP27.36
Rot. Bonds30

About [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (PubChem CID 161301608) has the molecular formula C80H49Br18F16O29S3-3 and a molecular weight of 3312.68 g/mol. Its IUPAC name is [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
PubChem CID161301608
Molecular FormulaC80H49Br18F16O29S3-3
Molecular Weight3312.68 g/mol
Exact Mass3293.66
IUPAC Name[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CCOC(=O)c1c(Br)cc(Br)cc1Br)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(Oc1cc(OC(=O)c2c(Br)cc(Br)cc2Br)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2c(Br)cc(Br)cc2Br)c1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C31H12Br9F3O11S.C21H18Br3F5O7S.C15H12Br3F5O4.C13H10Br3F3O7S/c32-10-1-14(35)23(15(36)2-10)27(44)51-13-7-20(52-28(45)24-16(37)3-11(33)4-17(24)38)26(30(47)54-22(31(41,42)43)9-55(48,49)50)21(8-13)53-29(46)25-18(39)5-12(34)6-19(25)40;22-11-3-12(23)15(13(24)4-11)17(31)36-19-5-8-1-9(6-19)14(10(2-8)7-19)16(30)35-18(20(25,26)27)21(28,29)37(32,33)34;1-14(19,20)13(15(21,22)23)27-10(24)3-2-4-26-12(25)11-8(17)5-7(16)6-9(11)18;14-6-3-7(15)11(8(16)4-6)12(21)25-2-1-10(20)26-9(13(17,18)19)5-27(22,23)24/h1-8,22H,9H2,(H,48,49,50);3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34);5-6,13H,2-4H2,1H3;3-4,9H,1-2,5H2,(H,22,23,24)/p-3
InChIKeyVHRSETXPFICOKZ-UHFFFAOYSA-K
XLogP27.36
TPSA434.60 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003312.68
LogP ≤ 527.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?
The IUPAC name of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (CID 161301608) is [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate is CC(F)(F)C(OC(=O)CCCOC(=O)c1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CCOC(=O)c1c(Br)cc(Br)cc1Br)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(Oc1cc(OC(=O)c2c(Br)cc(Br)cc2Br)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2c(Br)cc(Br)cc2Br)c1)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?
The InChIKey is VHRSETXPFICOKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H12Br9F3O11S.C21H18Br3F5O7S.C15H12Br3F5O4.C13H10Br3F3O7S/c32-10-1-14(35)23(15(36)2-10)27(44)51-13-7-20(52-28(45)24-16(37)3-11(33)4-17(24)38)26(30(47)54-22(31(41,42)43)9-55(48,49)50)21(8-13)53-29(46)25-18(39)5-12(34)6-19(25)40;22-11-3-12(23)15(13(24)4-11)17(31)36-19-5-8-1-9(6-19)14(10(2-8)7-19)16(30)35-18(20(25,26)27)21(28,29)37(32,33)34;1-14(19,20)13(15(21,22)23)27-10(24)3-2-4-26-12(25)11-8(17)5-7(16)6-9(11)18;14-6-3-7(15)11(8(16)4-6)12(21)25-2-1-10(20)26-9(13(17,18)19)5-27(22,23)24/h1-8,22H,9H2,(H,48,49,50);3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34);5-6,13H,2-4H2,1H3;3-4,9H,1-2,5H2,(H,22,23,24)/p-3.
What are the key properties of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?
[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate has a molecular weight of 3312.68 g/mol, XLogP of 27.36, 30 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,4,6-tribromobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,4,6-tribromobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-tribromobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,4,6-tribromobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 161301608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).