4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C22H18Br2F4NO9S- — CID 176607388

IUPAC4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1c(Br)cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1Br
InChIInChI=1S/C22H19Br2F4NO9S/c1-4-22(2,3)20(31)36-6-5-29-21(32)38-16-10(23)7-9(8-11(16)24)19(30)37-17-12(25)14(27)18(39(33,34)35)15(28)13(17)26/h7-8H,4-6H2,1-3H3,(H,29,32)(H,33,34,35)/p-1
InChIKeyRGWHFHSKCBQCGA-UHFFFAOYSA-M
MW708.25 g/mol
LogP4.96
Rot. Bonds9

About 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176607388) has the molecular formula C22H18Br2F4NO9S- and a molecular weight of 708.25 g/mol. Its IUPAC name is 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176607388
Molecular FormulaC22H18Br2F4NO9S-
Molecular Weight708.25 g/mol
Exact Mass705.90
IUPAC Name4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1c(Br)cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1Br
InChIInChI=1S/C22H19Br2F4NO9S/c1-4-22(2,3)20(31)36-6-5-29-21(32)38-16-10(23)7-9(8-11(16)24)19(30)37-17-12(25)14(27)18(39(33,34)35)15(28)13(17)26/h7-8H,4-6H2,1-3H3,(H,29,32)(H,33,34,35)/p-1
InChIKeyRGWHFHSKCBQCGA-UHFFFAOYSA-M
XLogP4.96
TPSA148.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176607388) is 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)(C)C(=O)OCCNC(=O)Oc1c(Br)cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1Br.
What is the InChIKey of 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is RGWHFHSKCBQCGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19Br2F4NO9S/c1-4-22(2,3)20(31)36-6-5-29-21(32)38-16-10(23)7-9(8-11(16)24)19(30)37-17-12(25)14(27)18(39(33,34)35)15(28)13(17)26/h7-8H,4-6H2,1-3H3,(H,29,32)(H,33,34,35)/p-1.
What are the key properties of 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 708.25 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dibromo-4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176607388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).