2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate

C25H11Br6F4O9S- — CID 176596839

IUPAC2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
SMILESCC(COC(=O)c1c(Br)cc(Br)cc1Br)(COC(=O)c1c(Br)cc(Br)cc1Br)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C25H12Br6F4O9S/c1-25(6-42-22(36)14-10(28)2-8(26)3-11(14)29,7-43-23(37)15-12(30)4-9(27)5-13(15)31)24(38)44-20-16(32)18(34)21(45(39,40)41)19(35)17(20)33/h2-5H,6-7H2,1H3,(H,39,40,41)/p-1
InChIKeyVQYDPFOXKDPCGL-UHFFFAOYSA-M
MW1042.84 g/mol
LogP8.35
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate (PubChem CID 176596839) has the molecular formula C25H11Br6F4O9S- and a molecular weight of 1042.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
PubChem CID176596839
Molecular FormulaC25H11Br6F4O9S-
Molecular Weight1042.84 g/mol
Exact Mass1036.52
IUPAC Name2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
SMILESCC(COC(=O)c1c(Br)cc(Br)cc1Br)(COC(=O)c1c(Br)cc(Br)cc1Br)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C25H12Br6F4O9S/c1-25(6-42-22(36)14-10(28)2-8(26)3-11(14)29,7-43-23(37)15-12(30)4-9(27)5-13(15)31)24(38)44-20-16(32)18(34)21(45(39,40)41)19(35)17(20)33/h2-5H,6-7H2,1H3,(H,39,40,41)/p-1
InChIKeyVQYDPFOXKDPCGL-UHFFFAOYSA-M
XLogP8.35
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.84
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate (CID 176596839) is 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate is CC(COC(=O)c1c(Br)cc(Br)cc1Br)(COC(=O)c1c(Br)cc(Br)cc1Br)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate?
The InChIKey is VQYDPFOXKDPCGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H12Br6F4O9S/c1-25(6-42-22(36)14-10(28)2-8(26)3-11(14)29,7-43-23(37)15-12(30)4-9(27)5-13(15)31)24(38)44-20-16(32)18(34)21(45(39,40)41)19(35)17(20)33/h2-5H,6-7H2,1H3,(H,39,40,41)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate has a molecular weight of 1042.84 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate is sourced from PubChem (CID 176596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).