methyl 3-chlorosulfonyl-2,2-dimethylpropanoate

C6H11ClO4S — CID 16641360

IUPACmethyl 3-chlorosulfonyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-6(2,5(8)11-3)4-12(7,9)10/h4H2,1-3H3
InChIKeyCGHRVMRGPGBQMI-UHFFFAOYSA-N
MW214.67 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-chlorosulfonyl-2,2-dimethylpropanoate

methyl 3-chlorosulfonyl-2,2-dimethylpropanoate (PubChem CID 16641360) has the molecular formula C6H11ClO4S and a molecular weight of 214.67 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-2,2-dimethylpropanoate
PubChem CID16641360
Molecular FormulaC6H11ClO4S
Molecular Weight214.67 g/mol
Exact Mass214.01
IUPAC Namemethyl 3-chlorosulfonyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-6(2,5(8)11-3)4-12(7,9)10/h4H2,1-3H3
InChIKeyCGHRVMRGPGBQMI-UHFFFAOYSA-N
XLogP0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-chlorosulfonyl-2,2-dimethylpropanoate (CID 16641360) is methyl 3-chlorosulfonyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-chlorosulfonyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)Cl.
What is the InChIKey of methyl 3-chlorosulfonyl-2,2-dimethylpropanoate?
The InChIKey is CGHRVMRGPGBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO4S/c1-6(2,5(8)11-3)4-12(7,9)10/h4H2,1-3H3.
What are the key properties of methyl 3-chlorosulfonyl-2,2-dimethylpropanoate?
methyl 3-chlorosulfonyl-2,2-dimethylpropanoate has a molecular weight of 214.67 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-2,2-dimethylpropanoate is sourced from PubChem (CID 16641360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).