3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide

C8H7BrF3NO2S — CID 67058922

IUPAC3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(Br)cc(C(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C8H7BrF3NO2S/c1-4-6(9)2-5(8(10,11)12)3-7(4)16(13,14)15/h2-3H,1H3,(H2,13,14,15)
InChIKeyJANHYSPIKRQMKP-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.42
Rot. Bonds1

About 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide

3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67058922) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67058922
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(Br)cc(C(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C8H7BrF3NO2S/c1-4-6(9)2-5(8(10,11)12)3-7(4)16(13,14)15/h2-3H,1H3,(H2,13,14,15)
InChIKeyJANHYSPIKRQMKP-UHFFFAOYSA-N
XLogP2.42
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide (CID 67058922) is 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide is Cc1c(Br)cc(C(F)(F)F)cc1S(N)(=O)=O.
What is the InChIKey of 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JANHYSPIKRQMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c1-4-6(9)2-5(8(10,11)12)3-7(4)16(13,14)15/h2-3H,1H3,(H2,13,14,15).
What are the key properties of 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 318.11 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67058922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).