(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate

C12H4BrF5O3S — CID 7330492

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Br
InChIInChI=1S/C12H4BrF5O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
InChIKeySDGIQWYMQYSLJQ-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.91
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate (PubChem CID 7330492) has the molecular formula C12H4BrF5O3S and a molecular weight of 403.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
PubChem CID7330492
Molecular FormulaC12H4BrF5O3S
Molecular Weight403.12 g/mol
Exact Mass401.90
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Br
InChIInChI=1S/C12H4BrF5O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
InChIKeySDGIQWYMQYSLJQ-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
carbamoyl 2-bromobenzenesulfonate
CID 175318576
[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
CID 31391053
2-bromobenzenesulfonate
CID 23001018
2-bromobenzenesulfonamide;hydrochloride
CID 172836390
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate (CID 7330492) is (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Br.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate?
The InChIKey is SDGIQWYMQYSLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF5O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate has a molecular weight of 403.12 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 7330492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).