3-bromo-5-(2-ethylsulfonylethoxy)aniline

C10H14BrNO3S — CID 103588124

IUPAC3-bromo-5-(2-ethylsulfonylethoxy)aniline
SMILESCCS(=O)(=O)CCOc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO3S/c1-2-16(13,14)4-3-15-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3
InChIKeyUTVISWUMXHNWMC-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.84
Rot. Bonds5

About 3-bromo-5-(2-ethylsulfonylethoxy)aniline

3-bromo-5-(2-ethylsulfonylethoxy)aniline (PubChem CID 103588124) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-bromo-5-(2-ethylsulfonylethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-ethylsulfonylethoxy)aniline
PubChem CID103588124
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name3-bromo-5-(2-ethylsulfonylethoxy)aniline
SMILESCCS(=O)(=O)CCOc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO3S/c1-2-16(13,14)4-3-15-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3
InChIKeyUTVISWUMXHNWMC-UHFFFAOYSA-N
XLogP1.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.84
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 3-bromo-5-(2-ethylsulfonylethoxy)aniline?
The IUPAC name of 3-bromo-5-(2-ethylsulfonylethoxy)aniline (CID 103588124) is 3-bromo-5-(2-ethylsulfonylethoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2-ethylsulfonylethoxy)aniline?
The canonical SMILES for 3-bromo-5-(2-ethylsulfonylethoxy)aniline is CCS(=O)(=O)CCOc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-ethylsulfonylethoxy)aniline?
The InChIKey is UTVISWUMXHNWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-2-16(13,14)4-3-15-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3.
What are the key properties of 3-bromo-5-(2-ethylsulfonylethoxy)aniline?
3-bromo-5-(2-ethylsulfonylethoxy)aniline has a molecular weight of 308.20 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethylsulfonylethoxy)aniline is sourced from PubChem (CID 103588124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).