2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H8Br2F2O7S — CID 159659765

IUPAC2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(Br)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1Br
InChIInChI=1S/C11H8Br2F2O7S/c1-5(12)9(16)22-8-3-2-6(4-7(8)13)21-10(17)11(14,15)23(18,19)20/h2-5H,1H3,(H,18,19,20)
InChIKeyRQQYGAFOAQPYDU-UHFFFAOYSA-N
MW482.05 g/mol
LogP2.52
Rot. Bonds5

About 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 159659765) has the molecular formula C11H8Br2F2O7S and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID159659765
Molecular FormulaC11H8Br2F2O7S
Molecular Weight482.05 g/mol
Exact Mass479.83
IUPAC Name2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(Br)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1Br
InChIInChI=1S/C11H8Br2F2O7S/c1-5(12)9(16)22-8-3-2-6(4-7(8)13)21-10(17)11(14,15)23(18,19)20/h2-5H,1H3,(H,18,19,20)
InChIKeyRQQYGAFOAQPYDU-UHFFFAOYSA-N
XLogP2.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
CID 167060607
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827602

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 159659765) is 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(Br)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RQQYGAFOAQPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F2O7S/c1-5(12)9(16)22-8-3-2-6(4-7(8)13)21-10(17)11(14,15)23(18,19)20/h2-5H,1H3,(H,18,19,20).
What are the key properties of 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 482.05 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 159659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).