(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate

C13H15NO5S — CID 88740018

IUPAC(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO5S/c1-2-3-6-9-20(17,18)19-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyTWBBGROXPNNRNQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.73
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate

(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate (PubChem CID 88740018) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
PubChem CID88740018
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO5S/c1-2-3-6-9-20(17,18)19-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyTWBBGROXPNNRNQ-UHFFFAOYSA-N
XLogP1.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate (CID 88740018) is (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate is CCCCCS(=O)(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate?
The InChIKey is TWBBGROXPNNRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-2-3-6-9-20(17,18)19-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate?
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate has a molecular weight of 297.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) pentane-1-sulfonate is sourced from PubChem (CID 88740018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).