2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid

C16H14BrF3O3S — CID 157353006

IUPAC2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H14BrF3O3S/c1-10-2-7-15(24(21,22)23)12(8-10)4-3-11-9-13(16(18,19)20)5-6-14(11)17/h2,5-9H,3-4H2,1H3,(H,21,22,23)
InChIKeyBHTGVUHHPRDOAZ-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.81
Rot. Bonds4

About 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid

2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 157353006) has the molecular formula C16H14BrF3O3S and a molecular weight of 423.25 g/mol. Its IUPAC name is 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid
PubChem CID157353006
Molecular FormulaC16H14BrF3O3S
Molecular Weight423.25 g/mol
Exact Mass421.98
IUPAC Name2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H14BrF3O3S/c1-10-2-7-15(24(21,22)23)12(8-10)4-3-11-9-13(16(18,19)20)5-6-14(11)17/h2,5-9H,3-4H2,1H3,(H,21,22,23)
InChIKeyBHTGVUHHPRDOAZ-UHFFFAOYSA-N
XLogP4.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.81
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-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid (CID 157353006) is 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCc2cc(C(F)(F)F)ccc2Br)c1.
What is the InChIKey of 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is BHTGVUHHPRDOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O3S/c1-10-2-7-15(24(21,22)23)12(8-10)4-3-11-9-13(16(18,19)20)5-6-14(11)17/h2,5-9H,3-4H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 423.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 157353006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).