4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride

C12H12ClNO4S — CID 21182068

IUPAC4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO4S/c13-19(17,18)8-4-3-7-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
InChIKeyWPSHQXABFAYZRV-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.63
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride

4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride (PubChem CID 21182068) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride
PubChem CID21182068
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO4S/c13-19(17,18)8-4-3-7-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
InChIKeyWPSHQXABFAYZRV-UHFFFAOYSA-N
XLogP1.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': '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 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride (CID 21182068) is 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride is O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)Cl.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride?
The InChIKey is WPSHQXABFAYZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c13-19(17,18)8-4-3-7-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride?
4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride has a molecular weight of 301.75 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butane-1-sulfonyl chloride is sourced from PubChem (CID 21182068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).