3-(5-bromo-2-methylsulfonylphenyl)butanal

C11H13BrO3S — CID 117490531

IUPAC3-(5-bromo-2-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C11H13BrO3S/c1-8(5-6-13)10-7-9(12)3-4-11(10)16(2,14)15/h3-4,6-8H,5H2,1-2H3
InChIKeyWMXZYMYPYONVQX-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.55
Rot. Bonds4

About 3-(5-bromo-2-methylsulfonylphenyl)butanal

3-(5-bromo-2-methylsulfonylphenyl)butanal (PubChem CID 117490531) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methylsulfonylphenyl)butanal.

Molecular Properties

Compound Name3-(5-bromo-2-methylsulfonylphenyl)butanal
PubChem CID117490531
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name3-(5-bromo-2-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C11H13BrO3S/c1-8(5-6-13)10-7-9(12)3-4-11(10)16(2,14)15/h3-4,6-8H,5H2,1-2H3
InChIKeyWMXZYMYPYONVQX-UHFFFAOYSA-N
XLogP2.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
CID 68517408
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylsulfonylphenyl)butanal?
The IUPAC name of 3-(5-bromo-2-methylsulfonylphenyl)butanal (CID 117490531) is 3-(5-bromo-2-methylsulfonylphenyl)butanal.
What is the SMILES notation for 3-(5-bromo-2-methylsulfonylphenyl)butanal?
The canonical SMILES for 3-(5-bromo-2-methylsulfonylphenyl)butanal is CC(CC=O)c1cc(Br)ccc1S(C)(=O)=O.
What is the InChIKey of 3-(5-bromo-2-methylsulfonylphenyl)butanal?
The InChIKey is WMXZYMYPYONVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-8(5-6-13)10-7-9(12)3-4-11(10)16(2,14)15/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methylsulfonylphenyl)butanal?
3-(5-bromo-2-methylsulfonylphenyl)butanal has a molecular weight of 305.19 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylsulfonylphenyl)butanal is sourced from PubChem (CID 117490531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).