2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride

C9H7BrClF3O4S2 — CID 107289885

IUPAC2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCS(=O)(=O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H7BrClF3O4S2/c10-6-1-2-7(9(12,13)14)8(5-6)19(15,16)3-4-20(11,17)18/h1-2,5H,3-4H2
InChIKeyHTTLYQWAIGDRIP-UHFFFAOYSA-N
MW415.64 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride

2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride (PubChem CID 107289885) has the molecular formula C9H7BrClF3O4S2 and a molecular weight of 415.64 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
PubChem CID107289885
Molecular FormulaC9H7BrClF3O4S2
Molecular Weight415.64 g/mol
Exact Mass413.86
IUPAC Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCS(=O)(=O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H7BrClF3O4S2/c10-6-1-2-7(9(12,13)14)8(5-6)19(15,16)3-4-20(11,17)18/h1-2,5H,3-4H2
InChIKeyHTTLYQWAIGDRIP-UHFFFAOYSA-N
XLogP2.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene
CID 107286797
4-bromo-1-(3-chloropropylsulfonyl)-2-(trifluoromethyl)benzene
CID 66129141
5-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003440
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
2-(5-bromo-2-methylphenyl)-2-methylpropane-1-sulfonyl chloride
CID 116866437
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
3-bromo-3,3-difluoropropane-1-sulfonyl chloride
CID 154577329
2-[(4-bromo-2-fluorophenyl)sulfonylamino]ethanesulfonyl chloride
CID 116530088
N-(2-aminoethyl)-4-bromo-2-(trifluoromethyl)benzenesulfonamide
CID 100648205
2,5-dibromo-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2497166

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride (CID 107289885) is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride is O=S(=O)(Cl)CCS(=O)(=O)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride?
The InChIKey is HTTLYQWAIGDRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3O4S2/c10-6-1-2-7(9(12,13)14)8(5-6)19(15,16)3-4-20(11,17)18/h1-2,5H,3-4H2.
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride?
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride has a molecular weight of 415.64 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride is sourced from PubChem (CID 107289885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).