(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate

C14H11F2NO5S — CID 89246845

IUPAC(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate
SMILESO=C1C2CC=CCC2C(=O)N1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2NO5S/c15-8-5-6-12(11(16)7-8)23(20,21)22-17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2
InChIKeyAIEYGMCVNITEFM-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.54
Rot. Bonds3

About (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate

(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate (PubChem CID 89246845) has the molecular formula C14H11F2NO5S and a molecular weight of 343.31 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate
PubChem CID89246845
Molecular FormulaC14H11F2NO5S
Molecular Weight343.31 g/mol
Exact Mass343.03
IUPAC Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate
SMILESO=C1C2CC=CCC2C(=O)N1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2NO5S/c15-8-5-6-12(11(16)7-8)23(20,21)22-17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2
InChIKeyAIEYGMCVNITEFM-UHFFFAOYSA-N
XLogP1.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate?
The IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate (CID 89246845) is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate.
What is the SMILES notation for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate?
The canonical SMILES for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate is O=C1C2CC=CCC2C(=O)N1OS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate?
The InChIKey is AIEYGMCVNITEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO5S/c15-8-5-6-12(11(16)7-8)23(20,21)22-17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2.
What are the key properties of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate?
(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate has a molecular weight of 343.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl) 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 89246845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).