1-[(4-methylphenyl)methylsulfonyl]ethanone

C10H12O3S — CID 175909627

IUPAC1-[(4-methylphenyl)methylsulfonyl]ethanone
SMILESCC(=O)S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)7-14(12,13)9(2)11/h3-6H,7H2,1-2H3
InChIKeyVNPZJPPUUKODMW-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.46
Rot. Bonds2

About 1-[(4-methylphenyl)methylsulfonyl]ethanone

1-[(4-methylphenyl)methylsulfonyl]ethanone (PubChem CID 175909627) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylsulfonyl]ethanone
PubChem CID175909627
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1-[(4-methylphenyl)methylsulfonyl]ethanone
SMILESCC(=O)S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)7-14(12,13)9(2)11/h3-6H,7H2,1-2H3
InChIKeyVNPZJPPUUKODMW-UHFFFAOYSA-N
XLogP1.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

fluoro (4-methylphenyl)methanesulfonate
CID 174842294
(4-methylphenyl)methylsulfonylmethylphosphonic acid
CID 141044497
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
CID 82182371
sulfuric acid;1,4-xylene
CID 18423372
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
4-[(4-methylphenyl)methylsulfonylamino]benzamide
CID 110756530
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]ethanone (CID 175909627) is 1-[(4-methylphenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-[(4-methylphenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-[(4-methylphenyl)methylsulfonyl]ethanone is CC(=O)S(=O)(=O)Cc1ccc(C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylsulfonyl]ethanone?
The InChIKey is VNPZJPPUUKODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)7-14(12,13)9(2)11/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methylsulfonyl]ethanone?
1-[(4-methylphenyl)methylsulfonyl]ethanone has a molecular weight of 212.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 175909627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).