4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline

C14H13BrFNO2S2 — CID 43303568

IUPAC4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCCS(=O)(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNO2S2/c15-10-1-4-12(5-2-10)21(18,19)8-7-20-14-6-3-11(17)9-13(14)16/h1-6,9H,7-8,17H2
InChIKeyBKXKIKFIQISBEE-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline

4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline (PubChem CID 43303568) has the molecular formula C14H13BrFNO2S2 and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline
PubChem CID43303568
Molecular FormulaC14H13BrFNO2S2
Molecular Weight390.30 g/mol
Exact Mass388.96
IUPAC Name4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCCS(=O)(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNO2S2/c15-10-1-4-12(5-2-10)21(18,19)8-7-20-14-6-3-11(17)9-13(14)16/h1-6,9H,7-8,17H2
InChIKeyBKXKIKFIQISBEE-UHFFFAOYSA-N
XLogP3.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline (CID 43303568) is 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline is Nc1ccc(SCCS(=O)(=O)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline?
The InChIKey is BKXKIKFIQISBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S2/c15-10-1-4-12(5-2-10)21(18,19)8-7-20-14-6-3-11(17)9-13(14)16/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline?
4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline has a molecular weight of 390.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).