methyl 3-chlorosulfonylbutanoate

C5H9ClO4S — CID 43536539

IUPACmethyl 3-chlorosulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-4(11(6,8)9)3-5(7)10-2/h4H,3H2,1-2H3
InChIKeyKMPWMWOHXAFNTH-UHFFFAOYSA-N
MW200.64 g/mol
LogP0.51
Rot. Bonds3

About methyl 3-chlorosulfonylbutanoate

methyl 3-chlorosulfonylbutanoate (PubChem CID 43536539) has the molecular formula C5H9ClO4S and a molecular weight of 200.64 g/mol. Its IUPAC name is methyl 3-chlorosulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonylbutanoate
PubChem CID43536539
Molecular FormulaC5H9ClO4S
Molecular Weight200.64 g/mol
Exact Mass199.99
IUPAC Namemethyl 3-chlorosulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-4(11(6,8)9)3-5(7)10-2/h4H,3H2,1-2H3
InChIKeyKMPWMWOHXAFNTH-UHFFFAOYSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonylbutanoate?
The IUPAC name of methyl 3-chlorosulfonylbutanoate (CID 43536539) is methyl 3-chlorosulfonylbutanoate.
What is the SMILES notation for methyl 3-chlorosulfonylbutanoate?
The canonical SMILES for methyl 3-chlorosulfonylbutanoate is COC(=O)CC(C)S(=O)(=O)Cl.
What is the InChIKey of methyl 3-chlorosulfonylbutanoate?
The InChIKey is KMPWMWOHXAFNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4S/c1-4(11(6,8)9)3-5(7)10-2/h4H,3H2,1-2H3.
What are the key properties of methyl 3-chlorosulfonylbutanoate?
methyl 3-chlorosulfonylbutanoate has a molecular weight of 200.64 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonylbutanoate is sourced from PubChem (CID 43536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).