4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C13H3Br2F4O6S- — CID 156666423

IUPAC4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H4Br2F4O6S/c14-3-1-4(10(20)5(15)2-3)13(21)25-11-6(16)8(18)12(26(22,23)24)9(19)7(11)17/h1-2,20H,(H,22,23,24)/p-1
InChIKeyPFJSLNLSJPQSFX-UHFFFAOYSA-M
MW523.03 g/mol
LogP3.60
Rot. Bonds3

About 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 156666423) has the molecular formula C13H3Br2F4O6S- and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID156666423
Molecular FormulaC13H3Br2F4O6S-
Molecular Weight523.03 g/mol
Exact Mass520.80
IUPAC Name4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H4Br2F4O6S/c14-3-1-4(10(20)5(15)2-3)13(21)25-11-6(16)8(18)12(26(22,23)24)9(19)7(11)17/h1-2,20H,(H,22,23,24)/p-1
InChIKeyPFJSLNLSJPQSFX-UHFFFAOYSA-M
XLogP3.60
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
CID 176596839
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
CID 176596832
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
CID 176596733
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604099
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666365
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 156666423) is 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is PFJSLNLSJPQSFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H4Br2F4O6S/c14-3-1-4(10(20)5(15)2-3)13(21)25-11-6(16)8(18)12(26(22,23)24)9(19)7(11)17/h1-2,20H,(H,22,23,24)/p-1.
What are the key properties of 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 523.03 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 156666423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).