2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

C11H11BrClF3O3S — CID 170347290

IUPAC2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCc1cc(C(C)(CS(=O)(=O)O)C(F)(F)F)c(Cl)cc1Br
InChIInChI=1S/C11H11BrClF3O3S/c1-6-3-7(9(13)4-8(6)12)10(2,11(14,15)16)5-20(17,18)19/h3-4H,5H2,1-2H3,(H,17,18,19)
InChIKeyUMISPIATMRBUBV-UHFFFAOYSA-N
MW395.62 g/mol
LogP4.12
Rot. Bonds3

About 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 170347290) has the molecular formula C11H11BrClF3O3S and a molecular weight of 395.62 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
PubChem CID170347290
Molecular FormulaC11H11BrClF3O3S
Molecular Weight395.62 g/mol
Exact Mass393.93
IUPAC Name2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCc1cc(C(C)(CS(=O)(=O)O)C(F)(F)F)c(Cl)cc1Br
InChIInChI=1S/C11H11BrClF3O3S/c1-6-3-7(9(13)4-8(6)12)10(2,11(14,15)16)5-20(17,18)19/h3-4H,5H2,1-2H3,(H,17,18,19)
InChIKeyUMISPIATMRBUBV-UHFFFAOYSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (CID 170347290) is 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is Cc1cc(C(C)(CS(=O)(=O)O)C(F)(F)F)c(Cl)cc1Br.
What is the InChIKey of 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is UMISPIATMRBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3O3S/c1-6-3-7(9(13)4-8(6)12)10(2,11(14,15)16)5-20(17,18)19/h3-4H,5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 395.62 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-5-methylphenyl)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 170347290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).