3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride

C14H16ClNO5S — CID 146599056

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)N1CCCOCCCS(=O)(=O)Cl
InChIInChI=1S/C14H16ClNO5S/c15-22(19,20)10-4-9-21-8-3-7-16-13(17)11-5-1-2-6-12(11)14(16)18/h1-2,5-6H,3-4,7-10H2
InChIKeyOERPTTRAMGJZDP-UHFFFAOYSA-N
MW345.80 g/mol
LogP1.65
Rot. Bonds8

About 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride

3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride (PubChem CID 146599056) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
PubChem CID146599056
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)N1CCCOCCCS(=O)(=O)Cl
InChIInChI=1S/C14H16ClNO5S/c15-22(19,20)10-4-9-21-8-3-7-16-13(17)11-5-1-2-6-12(11)14(16)18/h1-2,5-6H,3-4,7-10H2
InChIKeyOERPTTRAMGJZDP-UHFFFAOYSA-N
XLogP1.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.65
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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Related Compounds

5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122068613
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride (CID 146599056) is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride is O=C1c2ccccc2C(=O)N1CCCOCCCS(=O)(=O)Cl.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride?
The InChIKey is OERPTTRAMGJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c15-22(19,20)10-4-9-21-8-3-7-16-13(17)11-5-1-2-6-12(11)14(16)18/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride?
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride has a molecular weight of 345.80 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride is sourced from PubChem (CID 146599056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).