2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

C10H10BrF3O4S — CID 159924139

IUPAC2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(Oc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H10BrF3O4S/c1-9(10(12,13)14,6-19(15,16)17)18-8-4-2-3-7(11)5-8/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyJQMNYWOAXMYLBM-UHFFFAOYSA-N
MW363.15 g/mol
LogP3.04
Rot. Bonds4

About 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 159924139) has the molecular formula C10H10BrF3O4S and a molecular weight of 363.15 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
PubChem CID159924139
Molecular FormulaC10H10BrF3O4S
Molecular Weight363.15 g/mol
Exact Mass361.94
IUPAC Name2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(Oc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H10BrF3O4S/c1-9(10(12,13)14,6-19(15,16)17)18-8-4-2-3-7(11)5-8/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyJQMNYWOAXMYLBM-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
1-bromo-3-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68762100
2-(3-bromophenoxy)-2,2-difluoroacetate
CID 162451073
CID 157177011
CID 157177011
3-(3-bromophenoxy)-2,2-dimethylpropane-1-sulfonamide
CID 64999626
2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid
CID 70024558
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
CID 71192794
1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
CID 123898528
1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
CID 174571058
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
1-(3-bromophenoxy)-2,3-dimethylbutan-2-ol
CID 114447732

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (CID 159924139) is 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)(Oc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is JQMNYWOAXMYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O4S/c1-9(10(12,13)14,6-19(15,16)17)18-8-4-2-3-7(11)5-8/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 363.15 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 159924139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).