naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate

C18H11NO5S — CID 100820416

IUPACnaphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3cccc4ccccc34)ccc21
InChIInChI=1S/C18H11NO5S/c20-17-14-9-8-12(10-15(14)18(21)19-17)25(22,23)24-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,19,20,21)
InChIKeyLTVSETRZUCXXMZ-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.49
Rot. Bonds3

About naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate

naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate (PubChem CID 100820416) has the molecular formula C18H11NO5S and a molecular weight of 353.36 g/mol. Its IUPAC name is naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
PubChem CID100820416
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC Namenaphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3cccc4ccccc34)ccc21
InChIInChI=1S/C18H11NO5S/c20-17-14-9-8-12(10-15(14)18(21)19-17)25(22,23)24-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,19,20,21)
InChIKeyLTVSETRZUCXXMZ-UHFFFAOYSA-N
XLogP2.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate
CID 56587278
naphthalen-1-yl sulfamate
CID 25056076
1-fluorosulfonyloxynaphthalene
CID 14897549
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
CID 100820407
dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate
CID 174450119
naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
CID 139016113
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
CID 56587615
naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate
CID 146147489
lithium isoindole-1,3-dione
CID 18764300
2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid
CID 100820388

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate (CID 100820416) is naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate is O=C1NC(=O)c2cc(S(=O)(=O)Oc3cccc4ccccc34)ccc21.
What is the InChIKey of naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is LTVSETRZUCXXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S/c20-17-14-9-8-12(10-15(14)18(21)19-17)25(22,23)24-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,19,20,21).
What are the key properties of naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate?
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 353.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 100820416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).