benzyl 2-(4-methylphenyl)sulfinylacetate

C16H16O3S — CID 85151941

IUPACbenzyl 2-(4-methylphenyl)sulfinylacetate
SMILESCc1ccc(S(=O)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18)12-16(17)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyQSTFQRYGJYZNAB-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.85
Rot. Bonds5

About benzyl 2-(4-methylphenyl)sulfinylacetate

benzyl 2-(4-methylphenyl)sulfinylacetate (PubChem CID 85151941) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is benzyl 2-(4-methylphenyl)sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-(4-methylphenyl)sulfinylacetate
PubChem CID85151941
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Namebenzyl 2-(4-methylphenyl)sulfinylacetate
SMILESCc1ccc(S(=O)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18)12-16(17)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyQSTFQRYGJYZNAB-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl 2-octylsulfonylacetate
CID 479451
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methylphenyl)sulfinylacetate?
The IUPAC name of benzyl 2-(4-methylphenyl)sulfinylacetate (CID 85151941) is benzyl 2-(4-methylphenyl)sulfinylacetate.
What is the SMILES notation for benzyl 2-(4-methylphenyl)sulfinylacetate?
The canonical SMILES for benzyl 2-(4-methylphenyl)sulfinylacetate is Cc1ccc(S(=O)CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-methylphenyl)sulfinylacetate?
The InChIKey is QSTFQRYGJYZNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18)12-16(17)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 2-(4-methylphenyl)sulfinylacetate?
benzyl 2-(4-methylphenyl)sulfinylacetate has a molecular weight of 288.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methylphenyl)sulfinylacetate is sourced from PubChem (CID 85151941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).