3-bromo-4-cyclopropylsulfonylbenzaldehyde

C10H9BrO3S — CID 84715564

IUPAC3-bromo-4-cyclopropylsulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1
InChIInChI=1S/C10H9BrO3S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-6,8H,2-3H2
InChIKeyGYTBQCFRVCRYQU-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.20
Rot. Bonds3

About 3-bromo-4-cyclopropylsulfonylbenzaldehyde

3-bromo-4-cyclopropylsulfonylbenzaldehyde (PubChem CID 84715564) has the molecular formula C10H9BrO3S and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-bromo-4-cyclopropylsulfonylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-cyclopropylsulfonylbenzaldehyde
PubChem CID84715564
Molecular FormulaC10H9BrO3S
Molecular Weight289.15 g/mol
Exact Mass287.95
IUPAC Name3-bromo-4-cyclopropylsulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1
InChIInChI=1S/C10H9BrO3S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-6,8H,2-3H2
InChIKeyGYTBQCFRVCRYQU-UHFFFAOYSA-N
XLogP2.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.20
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

2-(3-bromo-4-cyclopropylsulfonylphenyl)ethanamine
CID 117489402
2-cyclopropylsulfonylbenzaldehyde
CID 84677789
4-(2-bromophenyl)sulfonylpiperidine
CID 11023104
5-bromo-2-cyclopentylsulfonylaniline
CID 81185345
[3-bromo-4-(oxetan-3-ylsulfonyl)phenyl]methanol
CID 117492183
3-bromo-4-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 127007256
3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde
CID 83844673
N-[(5-amino-2-cyclopropylsulfonylphenyl)methyl]-N-methylformamide
CID 129163611
5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline
CID 81184103
4-acetyl-3-bromobenzaldehyde
CID 170904389
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
2-fluoro-5-formylbenzenesulfonamide
CID 112756760

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclopropylsulfonylbenzaldehyde?
The IUPAC name of 3-bromo-4-cyclopropylsulfonylbenzaldehyde (CID 84715564) is 3-bromo-4-cyclopropylsulfonylbenzaldehyde.
What is the SMILES notation for 3-bromo-4-cyclopropylsulfonylbenzaldehyde?
The canonical SMILES for 3-bromo-4-cyclopropylsulfonylbenzaldehyde is O=Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-cyclopropylsulfonylbenzaldehyde?
The InChIKey is GYTBQCFRVCRYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-6,8H,2-3H2.
What are the key properties of 3-bromo-4-cyclopropylsulfonylbenzaldehyde?
3-bromo-4-cyclopropylsulfonylbenzaldehyde has a molecular weight of 289.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclopropylsulfonylbenzaldehyde is sourced from PubChem (CID 84715564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).