(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate

C17H12N2O8S — CID 2475853

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O8S/c1-28(25,26)14-7-6-10(8-13(14)19(23)24)17(22)27-9-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,9H2,1H3
InChIKeyLWTJIOGVECDZQY-UHFFFAOYSA-N
MW404.36 g/mol
LogP1.41
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate

(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2475853) has the molecular formula C17H12N2O8S and a molecular weight of 404.36 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2475853
Molecular FormulaC17H12N2O8S
Molecular Weight404.36 g/mol
Exact Mass404.03
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O8S/c1-28(25,26)14-7-6-10(8-13(14)19(23)24)17(22)27-9-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,9H2,1H3
InChIKeyLWTJIOGVECDZQY-UHFFFAOYSA-N
XLogP1.41
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 2475853) is (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is LWTJIOGVECDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8S/c1-28(25,26)14-7-6-10(8-13(14)19(23)24)17(22)27-9-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,9H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 404.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).