3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride

C10H9BrClF2NO3S — CID 113304109

IUPAC3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)NCC(F)F
InChIInChI=1S/C10H9BrClF2NO3S/c1-5-7(10(16)15-4-9(13)14)2-6(3-8(5)11)19(12,17)18/h2-3,9H,4H2,1H3,(H,15,16)
InChIKeyIRYIQSTTWHBPHX-UHFFFAOYSA-N
MW376.61 g/mol
LogP2.68
Rot. Bonds4

About 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 113304109) has the molecular formula C10H9BrClF2NO3S and a molecular weight of 376.61 g/mol. Its IUPAC name is 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID113304109
Molecular FormulaC10H9BrClF2NO3S
Molecular Weight376.61 g/mol
Exact Mass374.91
IUPAC Name3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)NCC(F)F
InChIInChI=1S/C10H9BrClF2NO3S/c1-5-7(10(16)15-4-9(13)14)2-6(3-8(5)11)19(12,17)18/h2-3,9H,4H2,1H3,(H,15,16)
InChIKeyIRYIQSTTWHBPHX-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 115408839
N-(2,2-difluoroethyl)-2-methyl-5-sulfamoylbenzamide
CID 79079912
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
5-bromo-N-(2,2-difluoroethyl)-2-methylbenzamide
CID 79078701
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396511
5-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide
CID 79079697
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
4-bromo-2-fluoro-5-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701096

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 113304109) is 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride is Cc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)NCC(F)F.
What is the InChIKey of 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is IRYIQSTTWHBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2NO3S/c1-5-7(10(16)15-4-9(13)14)2-6(3-8(5)11)19(12,17)18/h2-3,9H,4H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 376.61 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 113304109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).