benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate

C19H17NO6S — CID 158961334

IUPACbenzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate
SMILESCS(=O)(=O)Cc1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C19H17NO6S/c1-27(24,25)12-14-7-8-15-16(9-14)19(23)20(18(15)22)10-17(21)26-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyCHCZTSVZQINNPS-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.57
Rot. Bonds6

About benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate

benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 158961334) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate
PubChem CID158961334
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Namebenzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate
SMILESCS(=O)(=O)Cc1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C19H17NO6S/c1-27(24,25)12-14-7-8-15-16(9-14)19(23)20(18(15)22)10-17(21)26-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyCHCZTSVZQINNPS-UHFFFAOYSA-N
XLogP1.57
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate
CID 86681723
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid
CID 86681755
tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate
CID 86681753
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
benzyl 2-(5,6-dimethoxy-2-oxo-3H-indol-1-yl)acetate
CID 54289473
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
CID 153066190
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate?
The IUPAC name of benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate (CID 158961334) is benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate?
The canonical SMILES for benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate is CS(=O)(=O)Cc1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O.
What is the InChIKey of benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate?
The InChIKey is CHCZTSVZQINNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-27(24,25)12-14-7-8-15-16(9-14)19(23)20(18(15)22)10-17(21)26-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3.
What are the key properties of benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate?
benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 387.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 158961334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).