5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride

C9H5BrCl2F3NO3S — CID 65370282

IUPAC5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C9H5BrCl2F3NO3S/c10-4-1-5(8(17)16-3-9(13,14)15)7(11)6(2-4)20(12,18)19/h1-2H,3H2,(H,16,17)
InChIKeyCCLUDZGDFKNDKU-UHFFFAOYSA-N
MW415.01 g/mol
LogP3.32
Rot. Bonds3

About 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride

5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370282) has the molecular formula C9H5BrCl2F3NO3S and a molecular weight of 415.01 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370282
Molecular FormulaC9H5BrCl2F3NO3S
Molecular Weight415.01 g/mol
Exact Mass412.85
IUPAC Name5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C9H5BrCl2F3NO3S/c10-4-1-5(8(17)16-3-9(13,14)15)7(11)6(2-4)20(12,18)19/h1-2H,3H2,(H,16,17)
InChIKeyCCLUDZGDFKNDKU-UHFFFAOYSA-N
XLogP3.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
CID 65367692
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
3,5-dibromo-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 7535357
2,4-dichloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370091
5-bromo-2-chloro-3-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65368879
2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65371621
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676712
2-chloro-3-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81453681
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 43523684
5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82731630

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride (CID 65370282) is 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC(F)(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is CCLUDZGDFKNDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2F3NO3S/c10-4-1-5(8(17)16-3-9(13,14)15)7(11)6(2-4)20(12,18)19/h1-2H,3H2,(H,16,17).
What are the key properties of 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 415.01 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).