2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride

C9H5BrClF4NO3S — CID 65370283

IUPAC2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C9H5BrClF4NO3S/c10-5-2-6(12)4(1-7(5)20(11,18)19)8(17)16-3-9(13,14)15/h1-2H,3H2,(H,16,17)
InChIKeyOBFSCMWDXXQVHY-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.81
Rot. Bonds3

About 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride

2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370283) has the molecular formula C9H5BrClF4NO3S and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370283
Molecular FormulaC9H5BrClF4NO3S
Molecular Weight398.56 g/mol
Exact Mass396.88
IUPAC Name2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C9H5BrClF4NO3S/c10-5-2-6(12)4(1-7(5)20(11,18)19)8(17)16-3-9(13,14)15/h1-2H,3H2,(H,16,17)
InChIKeyOBFSCMWDXXQVHY-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398773
5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370282
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 104830358
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755
4-bromo-3-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374272
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403
2-bromo-4-fluoro-5-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65396064
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60638089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride (CID 65370283) is 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(Br)cc1F.
What is the InChIKey of 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is OBFSCMWDXXQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF4NO3S/c10-5-2-6(12)4(1-7(5)20(11,18)19)8(17)16-3-9(13,14)15/h1-2H,3H2,(H,16,17).
What are the key properties of 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride?
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 398.56 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).