5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

C10H10BrClF3NO4S — CID 61490287

IUPAC5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)cc(Cl)c1OCCOCC(F)(F)F
InChIInChI=1S/C10H10BrClF3NO4S/c11-6-3-7(12)9(8(4-6)21(16,17)18)20-2-1-19-5-10(13,14)15/h3-4H,1-2,5H2,(H2,16,17,18)
InChIKeyPDGIAOFMQSESAA-UHFFFAOYSA-N
MW412.61 g/mol
LogP2.71
Rot. Bonds6

About 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (PubChem CID 61490287) has the molecular formula C10H10BrClF3NO4S and a molecular weight of 412.61 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
PubChem CID61490287
Molecular FormulaC10H10BrClF3NO4S
Molecular Weight412.61 g/mol
Exact Mass410.92
IUPAC Name5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)cc(Cl)c1OCCOCC(F)(F)F
InChIInChI=1S/C10H10BrClF3NO4S/c11-6-3-7(12)9(8(4-6)21(16,17)18)20-2-1-19-5-10(13,14)15/h3-4H,1-2,5H2,(H2,16,17,18)
InChIKeyPDGIAOFMQSESAA-UHFFFAOYSA-N
XLogP2.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The IUPAC name of 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (CID 61490287) is 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The canonical SMILES for 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is NS(=O)(=O)c1cc(Br)cc(Cl)c1OCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The InChIKey is PDGIAOFMQSESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO4S/c11-6-3-7(12)9(8(4-6)21(16,17)18)20-2-1-19-5-10(13,14)15/h3-4H,1-2,5H2,(H2,16,17,18).
What are the key properties of 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide has a molecular weight of 412.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is sourced from PubChem (CID 61490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).