methyl 5-chlorosulfonylpentanoate

C6H11ClO4S — CID 71432826

IUPACmethyl 5-chlorosulfonylpentanoate
SMILESCOC(=O)CCCCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-11-6(8)4-2-3-5-12(7,9)10/h2-5H2,1H3
InChIKeyIECLVGBBQICKPG-UHFFFAOYSA-N
MW214.67 g/mol
LogP0.90
Rot. Bonds5

About methyl 5-chlorosulfonylpentanoate

methyl 5-chlorosulfonylpentanoate (PubChem CID 71432826) has the molecular formula C6H11ClO4S and a molecular weight of 214.67 g/mol. Its IUPAC name is methyl 5-chlorosulfonylpentanoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonylpentanoate
PubChem CID71432826
Molecular FormulaC6H11ClO4S
Molecular Weight214.67 g/mol
Exact Mass214.01
IUPAC Namemethyl 5-chlorosulfonylpentanoate
SMILESCOC(=O)CCCCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-11-6(8)4-2-3-5-12(7,9)10/h2-5H2,1H3
InChIKeyIECLVGBBQICKPG-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

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Methyl 4-(fluorosulfonyl)butanoate
CID 122236107
Ethyl 5-(chlorosulfonyl)pentanoate
CID 20780459
Ethyl 4-(chlorosulfonyl)butanoate
CID 43142305
Methyl 6-(chlorosulfonyl)hexanoate
CID 54593920
methyl (1R,3R)-3-(chlorosulfonyl)cyclobutane-1-carboxylate
CID 61726044
Methyl 4-(chlorosulfonyl)pentanoate
CID 124124428
Ethyl 2-(chlorosulfonyl)pentanoate
CID 22492437
Methyl 3-(chlorosulfonyl)butanoate
CID 43536539
rac-methyl (1R,2R)-2-(chlorosulfonyl)cyclobutane-1-carboxylate
CID 97960493
Methyl 1-(chlorosulfonyl)cyclobutane-1-carboxylate
CID 122163353
rac-methyl (1R,2S)-2-[(chlorosulfonyl)methyl]cyclopropane-1-carboxylate
CID 132342183

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonylpentanoate?
The IUPAC name of methyl 5-chlorosulfonylpentanoate (CID 71432826) is methyl 5-chlorosulfonylpentanoate.
What is the SMILES notation for methyl 5-chlorosulfonylpentanoate?
The canonical SMILES for methyl 5-chlorosulfonylpentanoate is COC(=O)CCCCS(=O)(=O)Cl.
What is the InChIKey of methyl 5-chlorosulfonylpentanoate?
The InChIKey is IECLVGBBQICKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO4S/c1-11-6(8)4-2-3-5-12(7,9)10/h2-5H2,1H3.
What are the key properties of methyl 5-chlorosulfonylpentanoate?
methyl 5-chlorosulfonylpentanoate 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 methyl 5-chlorosulfonylpentanoate is sourced from PubChem (CID 71432826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).