4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride

C18H16ClNO5S — CID 52985853

IUPAC4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)ccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16ClNO5S/c1-2-12-11-13(26(19,23)24)7-8-16(12)25-10-9-20-17(21)14-5-3-4-6-15(14)18(20)22/h3-8,11H,2,9-10H2,1H3
InChIKeySSQVDDMCFFXHRZ-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.85
Rot. Bonds6

About 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride

4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride (PubChem CID 52985853) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride
PubChem CID52985853
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)ccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16ClNO5S/c1-2-12-11-13(26(19,23)24)7-8-16(12)25-10-9-20-17(21)14-5-3-4-6-15(14)18(20)22/h3-8,11H,2,9-10H2,1H3
InChIKeySSQVDDMCFFXHRZ-UHFFFAOYSA-N
XLogP2.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride (CID 52985853) is 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride is CCc1cc(S(=O)(=O)Cl)ccc1OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride?
The InChIKey is SSQVDDMCFFXHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-2-12-11-13(26(19,23)24)7-8-16(12)25-10-9-20-17(21)14-5-3-4-6-15(14)18(20)22/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride?
4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride has a molecular weight of 393.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 52985853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).