2-[(3-methylphenyl)methylsulfonyl]acetaldehyde

C10H12O3S — CID 66221981

IUPAC2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
SMILESCc1cccc(CS(=O)(=O)CC=O)c1
InChIInChI=1S/C10H12O3S/c1-9-3-2-4-10(7-9)8-14(12,13)6-5-11/h2-5,7H,6,8H2,1H3
InChIKeyCBJPTROVKKHSCV-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.11
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde

2-[(3-methylphenyl)methylsulfonyl]acetaldehyde (PubChem CID 66221981) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
PubChem CID66221981
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
SMILESCc1cccc(CS(=O)(=O)CC=O)c1
InChIInChI=1S/C10H12O3S/c1-9-3-2-4-10(7-9)8-14(12,13)6-5-11/h2-5,7H,6,8H2,1H3
InChIKeyCBJPTROVKKHSCV-UHFFFAOYSA-N
XLogP1.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.11
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

1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 64674060
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412
2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 62769862
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
1-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 64636762
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde?
The IUPAC name of 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde (CID 66221981) is 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde is Cc1cccc(CS(=O)(=O)CC=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde?
The InChIKey is CBJPTROVKKHSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-9-3-2-4-10(7-9)8-14(12,13)6-5-11/h2-5,7H,6,8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde?
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde has a molecular weight of 212.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfonyl]acetaldehyde is sourced from PubChem (CID 66221981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).