methyl 6-chlorosulfonylhexanoate

C7H13ClO4S — CID 54593920

IUPACmethyl 6-chlorosulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3
InChIKeyVAALRKODFRNCMR-UHFFFAOYSA-N
MW228.70 g/mol
LogP1.29
Rot. Bonds6

About methyl 6-chlorosulfonylhexanoate

methyl 6-chlorosulfonylhexanoate (PubChem CID 54593920) has the molecular formula C7H13ClO4S and a molecular weight of 228.70 g/mol. Its IUPAC name is methyl 6-chlorosulfonylhexanoate.

Molecular Properties

Compound Namemethyl 6-chlorosulfonylhexanoate
PubChem CID54593920
Molecular FormulaC7H13ClO4S
Molecular Weight228.70 g/mol
Exact Mass228.02
IUPAC Namemethyl 6-chlorosulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3
InChIKeyVAALRKODFRNCMR-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorosulfonylhexanoate?
The IUPAC name of methyl 6-chlorosulfonylhexanoate (CID 54593920) is methyl 6-chlorosulfonylhexanoate.
What is the SMILES notation for methyl 6-chlorosulfonylhexanoate?
The canonical SMILES for methyl 6-chlorosulfonylhexanoate is COC(=O)CCCCCS(=O)(=O)Cl.
What is the InChIKey of methyl 6-chlorosulfonylhexanoate?
The InChIKey is VAALRKODFRNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3.
What are the key properties of methyl 6-chlorosulfonylhexanoate?
methyl 6-chlorosulfonylhexanoate has a molecular weight of 228.70 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorosulfonylhexanoate is sourced from PubChem (CID 54593920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).