propyl 3-chlorosulfonylpropanoate

C6H11ClO4S — CID 43350782

IUPACpropyl 3-chlorosulfonylpropanoate
SMILESCCCOC(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-2-4-11-6(8)3-5-12(7,9)10/h2-5H2,1H3
InChIKeyOKMJNGSHQCQEET-UHFFFAOYSA-N
MW214.67 g/mol
LogP0.90
Rot. Bonds5

About propyl 3-chlorosulfonylpropanoate

propyl 3-chlorosulfonylpropanoate (PubChem CID 43350782) has the molecular formula C6H11ClO4S and a molecular weight of 214.67 g/mol. Its IUPAC name is propyl 3-chlorosulfonylpropanoate.

Molecular Properties

Compound Namepropyl 3-chlorosulfonylpropanoate
PubChem CID43350782
Molecular FormulaC6H11ClO4S
Molecular Weight214.67 g/mol
Exact Mass214.01
IUPAC Namepropyl 3-chlorosulfonylpropanoate
SMILESCCCOC(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-2-4-11-6(8)3-5-12(7,9)10/h2-5H2,1H3
InChIKeyOKMJNGSHQCQEET-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 3-chlorosulfonylpropanoate?
The IUPAC name of propyl 3-chlorosulfonylpropanoate (CID 43350782) is propyl 3-chlorosulfonylpropanoate.
What is the SMILES notation for propyl 3-chlorosulfonylpropanoate?
The canonical SMILES for propyl 3-chlorosulfonylpropanoate is CCCOC(=O)CCS(=O)(=O)Cl.
What is the InChIKey of propyl 3-chlorosulfonylpropanoate?
The InChIKey is OKMJNGSHQCQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO4S/c1-2-4-11-6(8)3-5-12(7,9)10/h2-5H2,1H3.
What are the key properties of propyl 3-chlorosulfonylpropanoate?
propyl 3-chlorosulfonylpropanoate has a molecular weight of 214.67 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chlorosulfonylpropanoate is sourced from PubChem (CID 43350782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).