[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate

C27H17NO6S — CID 15999781

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H17NO6S/c29-25-23-11-4-5-12-24(23)26(30)28(25)19-7-6-8-20(17-19)34-27(31)18-13-15-22(16-14-18)35(32,33)21-9-2-1-3-10-21/h1-17H
InChIKeyIDJIMANIXKLLGJ-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.54
Rot. Bonds5

About [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate

[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate (PubChem CID 15999781) has the molecular formula C27H17NO6S and a molecular weight of 483.50 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate
PubChem CID15999781
Molecular FormulaC27H17NO6S
Molecular Weight483.50 g/mol
Exact Mass483.08
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H17NO6S/c29-25-23-11-4-5-12-24(23)26(30)28(25)19-7-6-8-20(17-19)34-27(31)18-13-15-22(16-14-18)35(32,33)21-9-2-1-3-10-21/h1-17H
InChIKeyIDJIMANIXKLLGJ-UHFFFAOYSA-N
XLogP4.54
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(2-ethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]sulfonyl}benzoic acid
CID 1231008
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl acetate
CID 902548
4-({1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-isoindol-5-yl}sulfonyl)benzoic acid
CID 1038755
2-Propoxy-4-(N-phthalimidinyl)benzenesulfonyl chloride
CID 92131493
4-[1,3-Dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate
CID 40579024
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 2925343
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl 4-methyl-3-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 1253126
[3-(1,3-Dioxoisoindol-2-yl)phenyl] hexanoate
CID 1730679
4-[(4-{[2-(4-carboxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)sulfonyl]benzoic acid
CID 2267826
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-methylbenzoate
CID 2924494
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-methylbenzoate
CID 4115788
[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate
CID 135030752

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate (CID 15999781) is [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate is O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate?
The InChIKey is IDJIMANIXKLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO6S/c29-25-23-11-4-5-12-24(23)26(30)28(25)19-7-6-8-20(17-19)34-27(31)18-13-15-22(16-14-18)35(32,33)21-9-2-1-3-10-21/h1-17H.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate has a molecular weight of 483.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-(benzenesulfonyl)benzoate is sourced from PubChem (CID 15999781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).