ethyl 2-(3-chloropropylsulfonyl)acetate

C7H13ClO4S — CID 14839457

IUPACethyl 2-(3-chloropropylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)CCCCl
InChIInChI=1S/C7H13ClO4S/c1-2-12-7(9)6-13(10,11)5-3-4-8/h2-6H2,1H3
InChIKeyXYLYSFNKTDFMCD-UHFFFAOYSA-N
MW228.70 g/mol
LogP0.59
Rot. Bonds6

About ethyl 2-(3-chloropropylsulfonyl)acetate

ethyl 2-(3-chloropropylsulfonyl)acetate (PubChem CID 14839457) has the molecular formula C7H13ClO4S and a molecular weight of 228.70 g/mol. Its IUPAC name is ethyl 2-(3-chloropropylsulfonyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropylsulfonyl)acetate
PubChem CID14839457
Molecular FormulaC7H13ClO4S
Molecular Weight228.70 g/mol
Exact Mass228.02
IUPAC Nameethyl 2-(3-chloropropylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)CCCCl
InChIInChI=1S/C7H13ClO4S/c1-2-12-7(9)6-13(10,11)5-3-4-8/h2-6H2,1H3
InChIKeyXYLYSFNKTDFMCD-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
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CID 12007544
ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698855
ethyl 2-chloroacetate
CID 7751
ethyl 2-[2-(2-acetylphenoxy)ethylsulfonyl]acetate
CID 64635410
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropylsulfonyl)acetate?
The IUPAC name of ethyl 2-(3-chloropropylsulfonyl)acetate (CID 14839457) is ethyl 2-(3-chloropropylsulfonyl)acetate.
What is the SMILES notation for ethyl 2-(3-chloropropylsulfonyl)acetate?
The canonical SMILES for ethyl 2-(3-chloropropylsulfonyl)acetate is CCOC(=O)CS(=O)(=O)CCCCl.
What is the InChIKey of ethyl 2-(3-chloropropylsulfonyl)acetate?
The InChIKey is XYLYSFNKTDFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO4S/c1-2-12-7(9)6-13(10,11)5-3-4-8/h2-6H2,1H3.
What are the key properties of ethyl 2-(3-chloropropylsulfonyl)acetate?
ethyl 2-(3-chloropropylsulfonyl)acetate has a molecular weight of 228.70 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropylsulfonyl)acetate is sourced from PubChem (CID 14839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).