2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C10H6BrF5O5S — CID 129070568

IUPAC2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF5O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20)
InChIKeyOYZFHOYBOAERBN-UHFFFAOYSA-N
MW413.11 g/mol
LogP3.02
Rot. Bonds4

About 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070568) has the molecular formula C10H6BrF5O5S and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070568
Molecular FormulaC10H6BrF5O5S
Molecular Weight413.11 g/mol
Exact Mass411.90
IUPAC Name2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF5O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20)
InChIKeyOYZFHOYBOAERBN-UHFFFAOYSA-N
XLogP3.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-Dioxodithiolan-4-yl) 4-bromobenzoate
CID 72163428
(1,1-Dioxodithiolan-4-yl) 2-bromobenzoate
CID 72163429
(1,1-Dioxodithiolan-4-yl) 3-bromobenzoate
CID 72163430
(1-Oxodithiolan-4-yl) 4-bromobenzoate
CID 72163575
3-Bromobenzoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91728334
2-Bromobenzoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91729044
4-Bromobenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91728331
4-Bromobenzoic trifluoromethanesulfonic anhydride
CID 13963273
[(E)-7,7,7-trifluorohept-4-enyl] 4-bromobenzoate
CID 57522514
7,7,7-Trifluoroheptyl 4-bromobenzoate
CID 71574102
[1-(4-Bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
5,5,5-Trifluoropentyl 4-bromobenzoate
CID 135035645

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070568) is 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is OYZFHOYBOAERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20).
What are the key properties of 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 413.11 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).