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

C20H12Br3F4O7S- — CID 176596769

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H13Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h5-7,9H,1-4H2,(H,30,31,32)/p-1
InChIKeyXCKKRBBCFVNTJZ-UHFFFAOYSA-M
MW712.08 g/mol
LogP5.76
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (PubChem CID 176596769) has the molecular formula C20H12Br3F4O7S- and a molecular weight of 712.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
PubChem CID176596769
Molecular FormulaC20H12Br3F4O7S-
Molecular Weight712.08 g/mol
Exact Mass708.78
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H13Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h5-7,9H,1-4H2,(H,30,31,32)/p-1
InChIKeyXCKKRBBCFVNTJZ-UHFFFAOYSA-M
XLogP5.76
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.08
LogP ≤ 55.76
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-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (CID 176596769) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The InChIKey is XCKKRBBCFVNTJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h5-7,9H,1-4H2,(H,30,31,32)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate has a molecular weight of 712.08 g/mol, XLogP of 5.76, 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-[4-(2,4,6-tribromobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176596769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).