trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate

C8H5BrClF3O3S — CID 159572734

IUPACtrifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C8H5BrClF3O3S/c1-4-2-3-5(7(10)6(4)9)17(14,15)16-8(11,12)13/h2-3H,1H3
InChIKeyMIAHTALHTQYQBX-UHFFFAOYSA-N
MW353.54 g/mol
LogP3.64
Rot. Bonds2

About trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate

trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate (PubChem CID 159572734) has the molecular formula C8H5BrClF3O3S and a molecular weight of 353.54 g/mol. Its IUPAC name is trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate
PubChem CID159572734
Molecular FormulaC8H5BrClF3O3S
Molecular Weight353.54 g/mol
Exact Mass351.88
IUPAC Nametrifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C8H5BrClF3O3S/c1-4-2-3-5(7(10)6(4)9)17(14,15)16-8(11,12)13/h2-3H,1H3
InChIKeyMIAHTALHTQYQBX-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-hydroxy-4-methylbenzenesulfonyl chloride
CID 123478222
2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 118188481
2-bromo-3-iodo-4-methylbenzenesulfonyl chloride
CID 154427198
3-bromo-2,4-dichlorobenzenesulfonyl chloride
CID 56604731
3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 118188676
2,4-dibromo-3-(trifluoromethyl)benzenesulfonyl chloride
CID 56604725
4-bromo-3-chloro-2-methylbenzenesulfonyl chloride
CID 50998046
1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
CID 57430787
2-bromo-3-fluoro-1,4-dimethylbenzene
CID 59160806
N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
CID 118188646
1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene
CID 54390482
3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775478

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate?
The IUPAC name of trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate (CID 159572734) is trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate?
The canonical SMILES for trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(F)(F)F)c(Cl)c1Br.
What is the InChIKey of trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate?
The InChIKey is MIAHTALHTQYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O3S/c1-4-2-3-5(7(10)6(4)9)17(14,15)16-8(11,12)13/h2-3H,1H3.
What are the key properties of trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate?
trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate has a molecular weight of 353.54 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 159572734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).