(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate

C24H29NO5S — CID 139975695

IUPAC(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H29NO5S/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)31(28,29)30-25-23(26)21-13-10-11-14-22(21)24(25)27/h10-11,13-18H,2-9,12H2,1H3
InChIKeyUJYTULGJLQXWFX-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.29
Rot. Bonds12

About (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate (PubChem CID 139975695) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
PubChem CID139975695
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H29NO5S/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)31(28,29)30-25-23(26)21-13-10-11-14-22(21)24(25)27/h10-11,13-18H,2-9,12H2,1H3
InChIKeyUJYTULGJLQXWFX-UHFFFAOYSA-N
XLogP5.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
butyl 4-hexadecylbenzenesulfonate
CID 57158675
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
2-(4-decylanilino)isoindole-1,3-dione
CID 20696092
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
2-[(4-hexylanilino)methyl]isoindole-1,3-dione
CID 3095699
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
potassium 4-pentacosylbenzenesulfonate
CID 101306299
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate (CID 139975695) is (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate is CCCCCCCCCCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate?
The InChIKey is UJYTULGJLQXWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)31(28,29)30-25-23(26)21-13-10-11-14-22(21)24(25)27/h10-11,13-18H,2-9,12H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate has a molecular weight of 443.57 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate is sourced from PubChem (CID 139975695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).