2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C22H19ClF3N3O8S2 — CID 161232260

IUPAC2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S.C10H8ClNO4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4,16H,5-7H2;1-4H,5-6H2
InChIKeyUYXFJEDUHLYDGG-UHFFFAOYSA-N
MW609.99 g/mol
LogP1.62
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 161232260) has the molecular formula C22H19ClF3N3O8S2 and a molecular weight of 609.99 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID161232260
Molecular FormulaC22H19ClF3N3O8S2
Molecular Weight609.99 g/mol
Exact Mass609.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S.C10H8ClNO4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4,16H,5-7H2;1-4H,5-6H2
InChIKeyUYXFJEDUHLYDGG-UHFFFAOYSA-N
XLogP1.62
TPSA155.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.99
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 161232260) is 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is UYXFJEDUHLYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S.C10H8ClNO4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4,16H,5-7H2;1-4H,5-6H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 609.99 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 161232260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).