methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate

C6H11FO3S — CID 175517541

IUPACmethyl [1-(fluoromethyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(CF)CC1
InChIInChI=1S/C6H11FO3S/c1-10-11(8,9)5-6(4-7)2-3-6/h2-5H2,1H3
InChIKeyCCELQYSJBCEKRY-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.71
Rot. Bonds4

About methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate

methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate (PubChem CID 175517541) has the molecular formula C6H11FO3S and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [1-(fluoromethyl)cyclopropyl]methanesulfonate
PubChem CID175517541
Molecular FormulaC6H11FO3S
Molecular Weight182.22 g/mol
Exact Mass182.04
IUPAC Namemethyl [1-(fluoromethyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(CF)CC1
InChIInChI=1S/C6H11FO3S/c1-10-11(8,9)5-6(4-7)2-3-6/h2-5H2,1H3
InChIKeyCCELQYSJBCEKRY-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Methylcyclopropyl)methanesulfonyl fluoride
CID 138989246
2,2-Dimethylcyclopropane-1-sulfonyl fluoride
CID 139363293
Methyl (1-fluorocyclopropyl)methanesulfonate
CID 141706343
Methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate
CID 174208678
[1-(Fluoromethyl)cyclopropyl]methanesulfonyl chloride
CID 55262831
Methyl (1-methylcyclopropyl)methanesulfonate
CID 154632107

Frequently Asked Questions

What is the IUPAC name of methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate?
The IUPAC name of methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate (CID 175517541) is methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate.
What is the SMILES notation for methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate?
The canonical SMILES for methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate is COS(=O)(=O)CC1(CF)CC1.
What is the InChIKey of methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate?
The InChIKey is CCELQYSJBCEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO3S/c1-10-11(8,9)5-6(4-7)2-3-6/h2-5H2,1H3.
What are the key properties of methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate?
methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate has a molecular weight of 182.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate is sourced from PubChem (CID 175517541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).