2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate

C20H6Br3F4O7S- — CID 176596813

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cccc(OC(=O)c2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-2-7(4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32)/p-1
InChIKeyPTPFTBCPJBOJLL-UHFFFAOYSA-M
MW706.03 g/mol
LogP5.87
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate (PubChem CID 176596813) has the molecular formula C20H6Br3F4O7S- and a molecular weight of 706.03 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate
PubChem CID176596813
Molecular FormulaC20H6Br3F4O7S-
Molecular Weight706.03 g/mol
Exact Mass702.73
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cccc(OC(=O)c2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-2-7(4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32)/p-1
InChIKeyPTPFTBCPJBOJLL-UHFFFAOYSA-M
XLogP5.87
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.03
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate (CID 176596813) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cccc(OC(=O)c2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The InChIKey is PTPFTBCPJBOJLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-2-7(4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate has a molecular weight of 706.03 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176596813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).