methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate

C7H11ClO4S — CID 119030843

IUPACmethyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)Cl)CCC1
InChIInChI=1S/C7H11ClO4S/c1-12-6(9)7(3-2-4-7)5-13(8,10)11/h2-5H2,1H3
InChIKeyPMJPJASBFKSCII-UHFFFAOYSA-N
MW226.68 g/mol
LogP0.90
Rot. Bonds3

About methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate

methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate (PubChem CID 119030843) has the molecular formula C7H11ClO4S and a molecular weight of 226.68 g/mol. Its IUPAC name is methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate
PubChem CID119030843
Molecular FormulaC7H11ClO4S
Molecular Weight226.68 g/mol
Exact Mass226.01
IUPAC Namemethyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)Cl)CCC1
InChIInChI=1S/C7H11ClO4S/c1-12-6(9)7(3-2-4-7)5-13(8,10)11/h2-5H2,1H3
InChIKeyPMJPJASBFKSCII-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate (CID 119030843) is methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate is COC(=O)C1(CS(=O)(=O)Cl)CCC1.
What is the InChIKey of methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate?
The InChIKey is PMJPJASBFKSCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4S/c1-12-6(9)7(3-2-4-7)5-13(8,10)11/h2-5H2,1H3.
What are the key properties of methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate?
methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(chlorosulfonylmethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 119030843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).