1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride

C12H12ClNO4S — CID 170165876

IUPAC1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride
SMILESCCC(CN1C(=O)c2ccccc2C1=O)S(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-8(19(13,17)18)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,2,7H2,1H3
InChIKeyYDTSVTXBQDILHT-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.63
Rot. Bonds4

About 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride

1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride (PubChem CID 170165876) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride
PubChem CID170165876
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride
SMILESCCC(CN1C(=O)c2ccccc2C1=O)S(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-8(19(13,17)18)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,2,7H2,1H3
InChIKeyYDTSVTXBQDILHT-UHFFFAOYSA-N
XLogP1.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[2-[methoxy(methyl)amino]butyl]isoindole-1,3-dione
CID 57160021
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
2-(2-aminohexyl)isoindole-1,3-dione;hydrochloride
CID 122584996
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride?
The IUPAC name of 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride (CID 170165876) is 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride.
What is the SMILES notation for 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride?
The canonical SMILES for 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride is CCC(CN1C(=O)c2ccccc2C1=O)S(=O)(=O)Cl.
What is the InChIKey of 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride?
The InChIKey is YDTSVTXBQDILHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-2-8(19(13,17)18)7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride?
1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride has a molecular weight of 301.75 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride is sourced from PubChem (CID 170165876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).