3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H7BrF3NO2S — CID 4845266

IUPAC3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C8H7BrF3NO2S/c9-6-2-1-3-7(4-6)16(14,15)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyIEZYVBACCPVMIS-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.29
Rot. Bonds3

About 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 4845266) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID4845266
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C8H7BrF3NO2S/c9-6-2-1-3-7(4-6)16(14,15)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyIEZYVBACCPVMIS-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 4845266) is 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(NCC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IEZYVBACCPVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c9-6-2-1-3-7(4-6)16(14,15)13-5-8(10,11)12/h1-4,13H,5H2.
What are the key properties of 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 318.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 4845266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).