2-(benzenesulfonylmethyl)-4-bromobenzaldehyde

C14H11BrO3S — CID 132567098

IUPAC2-(benzenesulfonylmethyl)-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11BrO3S/c15-13-7-6-11(9-16)12(8-13)10-19(17,18)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyMWTRWPABORBKPI-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.24
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde

2-(benzenesulfonylmethyl)-4-bromobenzaldehyde (PubChem CID 132567098) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4-bromobenzaldehyde
PubChem CID132567098
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-(benzenesulfonylmethyl)-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11BrO3S/c15-13-7-6-11(9-16)12(8-13)10-19(17,18)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyMWTRWPABORBKPI-UHFFFAOYSA-N
XLogP3.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.24
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-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525
4-bromo-2-(methylaminomethyl)benzaldehyde
CID 178141211
4-bromo-2-(3-chloropropyl)benzaldehyde
CID 118834577
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
3-(benzenesulfonylmethyl)-4-chloroaniline
CID 43382284
1-(benzenesulfonylmethoxy)-2,4-dibromobenzene
CID 14024562
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
4-bromo-2-(2-phenylphenyl)benzaldehyde
CID 175223605
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
4-bromo-2-[(2-bromophenyl)methyl-methylamino]benzaldehyde
CID 63535972

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde?
The IUPAC name of 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde (CID 132567098) is 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde is O=Cc1ccc(Br)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde?
The InChIKey is MWTRWPABORBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-13-7-6-11(9-16)12(8-13)10-19(17,18)14-4-2-1-3-5-14/h1-9H,10H2.
What are the key properties of 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde?
2-(benzenesulfonylmethyl)-4-bromobenzaldehyde has a molecular weight of 339.21 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-4-bromobenzaldehyde is sourced from PubChem (CID 132567098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).