ethyl 6-chlorosulfonylhexanoate

C8H15ClO4S — CID 22492402

IUPACethyl 6-chlorosulfonylhexanoate
SMILESCCOC(=O)CCCCCS(=O)(=O)Cl
InChIInChI=1S/C8H15ClO4S/c1-2-13-8(10)6-4-3-5-7-14(9,11)12/h2-7H2,1H3
InChIKeyOZUXFLPHSAOFDU-UHFFFAOYSA-N
MW242.72 g/mol
LogP1.68
Rot. Bonds7

About ethyl 6-chlorosulfonylhexanoate

ethyl 6-chlorosulfonylhexanoate (PubChem CID 22492402) has the molecular formula C8H15ClO4S and a molecular weight of 242.72 g/mol. Its IUPAC name is ethyl 6-chlorosulfonylhexanoate.

Molecular Properties

Compound Nameethyl 6-chlorosulfonylhexanoate
PubChem CID22492402
Molecular FormulaC8H15ClO4S
Molecular Weight242.72 g/mol
Exact Mass242.04
IUPAC Nameethyl 6-chlorosulfonylhexanoate
SMILESCCOC(=O)CCCCCS(=O)(=O)Cl
InChIInChI=1S/C8H15ClO4S/c1-2-13-8(10)6-4-3-5-7-14(9,11)12/h2-7H2,1H3
InChIKeyOZUXFLPHSAOFDU-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-chlorosulfonylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chlorosulfonylhexanoate?
The IUPAC name of ethyl 6-chlorosulfonylhexanoate (CID 22492402) is ethyl 6-chlorosulfonylhexanoate.
What is the SMILES notation for ethyl 6-chlorosulfonylhexanoate?
The canonical SMILES for ethyl 6-chlorosulfonylhexanoate is CCOC(=O)CCCCCS(=O)(=O)Cl.
What is the InChIKey of ethyl 6-chlorosulfonylhexanoate?
The InChIKey is OZUXFLPHSAOFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO4S/c1-2-13-8(10)6-4-3-5-7-14(9,11)12/h2-7H2,1H3.
What are the key properties of ethyl 6-chlorosulfonylhexanoate?
ethyl 6-chlorosulfonylhexanoate has a molecular weight of 242.72 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chlorosulfonylhexanoate is sourced from PubChem (CID 22492402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).