4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride

C7H4BrClF3NO2S — CID 118812077

IUPAC4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESNc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrClF3NO2S/c8-6-3(13)1-2-4(16(9,14)15)5(6)7(10,11)12/h1-2H,13H2
InChIKeyCJLGQHNUWFAJAA-UHFFFAOYSA-N
MW338.53 g/mol
LogP2.98
Rot. Bonds1

About 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride

4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 118812077) has the molecular formula C7H4BrClF3NO2S and a molecular weight of 338.53 g/mol. Its IUPAC name is 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID118812077
Molecular FormulaC7H4BrClF3NO2S
Molecular Weight338.53 g/mol
Exact Mass336.88
IUPAC Name4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESNc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrClF3NO2S/c8-6-3(13)1-2-4(16(9,14)15)5(6)7(10,11)12/h1-2H,13H2
InChIKeyCJLGQHNUWFAJAA-UHFFFAOYSA-N
XLogP2.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride (CID 118812077) is 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride is Nc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is CJLGQHNUWFAJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF3NO2S/c8-6-3(13)1-2-4(16(9,14)15)5(6)7(10,11)12/h1-2H,13H2.
What are the key properties of 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride?
4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 338.53 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-2-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118812077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).