methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate

C9H18O5S2 — CID 175182266

IUPACmethyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C9H18O5S2/c1-8(2,3)16(12,13)9(5-6-9)7-15(10,11)14-4/h5-7H2,1-4H3
InChIKeyLPFGTDWEGSMGFS-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.71
Rot. Bonds4

About methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate

methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate (PubChem CID 175182266) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate
PubChem CID175182266
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Namemethyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C9H18O5S2/c1-8(2,3)16(12,13)9(5-6-9)7-15(10,11)14-4/h5-7H2,1-4H3
InChIKeyLPFGTDWEGSMGFS-UHFFFAOYSA-N
XLogP0.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate?
The IUPAC name of methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate (CID 175182266) is methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate.
What is the SMILES notation for methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate?
The canonical SMILES for methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate is COS(=O)(=O)CC1(S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate?
The InChIKey is LPFGTDWEGSMGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-8(2,3)16(12,13)9(5-6-9)7-15(10,11)14-4/h5-7H2,1-4H3.
What are the key properties of methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate?
methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate has a molecular weight of 270.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate is sourced from PubChem (CID 175182266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).