3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C8H6BrClF3NO3S — CID 106605708

IUPAC3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=S(=O)(NOCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C8H6BrClF3NO3S/c9-6-3-5(1-2-7(6)10)18(15,16)14-17-4-8(11,12)13/h1-3,14H,4H2
InChIKeyFHMSIRDPPVGDCY-UHFFFAOYSA-N
MW368.56 g/mol
LogP2.87
Rot. Bonds4

About 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 106605708) has the molecular formula C8H6BrClF3NO3S and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID106605708
Molecular FormulaC8H6BrClF3NO3S
Molecular Weight368.56 g/mol
Exact Mass366.89
IUPAC Name3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=S(=O)(NOCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C8H6BrClF3NO3S/c9-6-3-5(1-2-7(6)10)18(15,16)14-17-4-8(11,12)13/h1-3,14H,4H2
InChIKeyFHMSIRDPPVGDCY-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-chloro-N-ethoxybenzenesulfonamide
CID 106605703
N-(2,2,2-trifluoroethoxy)naphthalene-2-sulfonamide
CID 82715252
N-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 82715932
4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82706951
4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714353
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 106605708) is 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is O=S(=O)(NOCC(F)(F)F)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is FHMSIRDPPVGDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF3NO3S/c9-6-3-5(1-2-7(6)10)18(15,16)14-17-4-8(11,12)13/h1-3,14H,4H2.
What are the key properties of 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 368.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 106605708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).