tert-butyl 2-(4-methylphenyl)sulfonylacetate

C13H18O4S — CID 11161555

IUPACtert-butyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-11(8-6-10)18(15,16)9-12(14)17-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCKJAXAKHJJYUIX-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 2-(4-methylphenyl)sulfonylacetate

tert-butyl 2-(4-methylphenyl)sulfonylacetate (PubChem CID 11161555) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)sulfonylacetate
PubChem CID11161555
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nametert-butyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-11(8-6-10)18(15,16)9-12(14)17-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCKJAXAKHJJYUIX-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
(4-Tolylsulphonyl)acetic acid
CID 77538
(p-Tolylsulphonyl)acetone
CID 79327
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
2-Methyl-2-propenyl p-tolyl sulphone
CID 140043
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonylacetate (CID 11161555) is tert-butyl 2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)sulfonylacetate is Cc1ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)sulfonylacetate?
The InChIKey is CKJAXAKHJJYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-5-7-11(8-6-10)18(15,16)9-12(14)17-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)sulfonylacetate?
tert-butyl 2-(4-methylphenyl)sulfonylacetate has a molecular weight of 270.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 11161555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).