[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate

C11H17NO5S2 — CID 146442129

IUPAC[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)CC2(CC#N)CC2)CC1
InChIInChI=1S/C11H17NO5S2/c1-18(13,14)17-8-11(4-5-11)19(15,16)9-10(2-3-10)6-7-12/h2-6,8-9H2,1H3
InChIKeyBWIJCHDIVKEPIM-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.60
Rot. Bonds7

About [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate

[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate (PubChem CID 146442129) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate
PubChem CID146442129
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)CC2(CC#N)CC2)CC1
InChIInChI=1S/C11H17NO5S2/c1-18(13,14)17-8-11(4-5-11)19(15,16)9-10(2-3-10)6-7-12/h2-6,8-9H2,1H3
InChIKeyBWIJCHDIVKEPIM-UHFFFAOYSA-N
XLogP0.60
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The IUPAC name of [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate (CID 146442129) is [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(S(=O)(=O)CC2(CC#N)CC2)CC1.
What is the InChIKey of [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The InChIKey is BWIJCHDIVKEPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-18(13,14)17-8-11(4-5-11)19(15,16)9-10(2-3-10)6-7-12/h2-6,8-9H2,1H3.
What are the key properties of [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate?
[1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate has a molecular weight of 307.39 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 146442129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).