2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid

C17H23NO6S — CID 101260436

IUPAC2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid
SMILESCOc1c(C)c(OCC=C(C)C)cc2c1CN(CCS(=O)(=O)O)C2=O
InChIInChI=1S/C17H23NO6S/c1-11(2)5-7-24-15-9-13-14(16(23-4)12(15)3)10-18(17(13)19)6-8-25(20,21)22/h5,9H,6-8,10H2,1-4H3,(H,20,21,22)
InChIKeyMESAXYIANMGTSI-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.19
Rot. Bonds7

About 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid

2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid (PubChem CID 101260436) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid
PubChem CID101260436
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid
SMILESCOc1c(C)c(OCC=C(C)C)cc2c1CN(CCS(=O)(=O)O)C2=O
InChIInChI=1S/C17H23NO6S/c1-11(2)5-7-24-15-9-13-14(16(23-4)12(15)3)10-18(17(13)19)6-8-25(20,21)22/h5,9H,6-8,10H2,1-4H3,(H,20,21,22)
InChIKeyMESAXYIANMGTSI-UHFFFAOYSA-N
XLogP2.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid (CID 101260436) is 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid is COc1c(C)c(OCC=C(C)C)cc2c1CN(CCS(=O)(=O)O)C2=O.
What is the InChIKey of 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid?
The InChIKey is MESAXYIANMGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11(2)5-7-24-15-9-13-14(16(23-4)12(15)3)10-18(17(13)19)6-8-25(20,21)22/h5,9H,6-8,10H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid?
2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid has a molecular weight of 369.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3-oxo-1H-isoindol-2-yl]ethanesulfonic acid is sourced from PubChem (CID 101260436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).