[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate

C15H19NO4S — CID 10518947

IUPAC[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C15H19NO4S/c1-21(18,19)20-13-8-6-12(7-9-13)16-10-11-4-2-3-5-14(11)15(16)17/h2-5,12-13H,6-10H2,1H3
InChIKeyRQTLJXFTTITJCN-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.93
Rot. Bonds3

About [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate

[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate (PubChem CID 10518947) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate
PubChem CID10518947
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C15H19NO4S/c1-21(18,19)20-13-8-6-12(7-9-13)16-10-11-4-2-3-5-14(11)15(16)17/h2-5,12-13H,6-10H2,1H3
InChIKeyRQTLJXFTTITJCN-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate (CID 10518947) is [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate?
The InChIKey is RQTLJXFTTITJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21(18,19)20-13-8-6-12(7-9-13)16-10-11-4-2-3-5-14(11)15(16)17/h2-5,12-13H,6-10H2,1H3.
What are the key properties of [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate?
[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 10518947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).