[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid

C8H15NO6S2 — CID 86614924

IUPAC[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C7H11NO3S.CH4O3S/c1-12(9,10)11-6-7(2-3-7)4-5-8;1-5(2,3)4/h2-4,6H2,1H3;1H3,(H,2,3,4)
InChIKeyWHQORIUVKHYWNW-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.16
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid

[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid (PubChem CID 86614924) has the molecular formula C8H15NO6S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid
PubChem CID86614924
Molecular FormulaC8H15NO6S2
Molecular Weight285.34 g/mol
Exact Mass285.03
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C7H11NO3S.CH4O3S/c1-12(9,10)11-6-7(2-3-7)4-5-8;1-5(2,3)4/h2-4,6H2,1H3;1H3,(H,2,3,4)
InChIKeyWHQORIUVKHYWNW-UHFFFAOYSA-N
XLogP0.16
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid (CID 86614924) is [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)OCC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid?
The InChIKey is WHQORIUVKHYWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S.CH4O3S/c1-12(9,10)11-6-7(2-3-7)4-5-8;1-5(2,3)4/h2-4,6H2,1H3;1H3,(H,2,3,4).
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid?
[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid has a molecular weight of 285.34 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid is sourced from PubChem (CID 86614924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).