tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate

C13H18O3S — CID 10999613

IUPACtert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
SMILESCc1ccc([S@](=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15)9-12(14)16-13(2,3)4/h5-8H,9H2,1-4H3/t17-/m1/s1
InChIKeyATKQQTNXMNHRCW-QGZVFWFLSA-N
MW254.35 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate

tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate (PubChem CID 10999613) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
PubChem CID10999613
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nametert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
SMILESCc1ccc([S@](=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15)9-12(14)16-13(2,3)4/h5-8H,9H2,1-4H3/t17-/m1/s1
InChIKeyATKQQTNXMNHRCW-QGZVFWFLSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
(4-Tolylsulphonyl)acetic acid
CID 77538
(p-Tolylsulphonyl)acetone
CID 79327
3-((4-Methylphenyl)thio)propionic acid
CID 83694
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Sbb058976
CID 264831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The IUPAC name of tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate (CID 10999613) is tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate.
What is the SMILES notation for tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The canonical SMILES for tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate is Cc1ccc([S@](=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
The InChIKey is ATKQQTNXMNHRCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15)9-12(14)16-13(2,3)4/h5-8H,9H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate?
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate has a molecular weight of 254.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate is sourced from PubChem (CID 10999613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).