ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate

C17H23ClO4S — CID 53304616

IUPACethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate
SMILESCCOC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)CCCCl
InChIInChI=1S/C17H23ClO4S/c1-2-22-17(19)11-10-15(7-6-13-18)12-14-23(20,21)16-8-4-3-5-9-16/h3-5,8-9,12,14-15H,2,6-7,10-11,13H2,1H3/b14-12+
InChIKeyVKKAQEMERRVJLE-WYMLVPIESA-N
MW358.89 g/mol
LogP3.95
Rot. Bonds10

About ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate

ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate (PubChem CID 53304616) has the molecular formula C17H23ClO4S and a molecular weight of 358.89 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate
PubChem CID53304616
Molecular FormulaC17H23ClO4S
Molecular Weight358.89 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate
SMILESCCOC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)CCCCl
InChIInChI=1S/C17H23ClO4S/c1-2-22-17(19)11-10-15(7-6-13-18)12-14-23(20,21)16-8-4-3-5-9-16/h3-5,8-9,12,14-15H,2,6-7,10-11,13H2,1H3/b14-12+
InChIKeyVKKAQEMERRVJLE-WYMLVPIESA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate?
The IUPAC name of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate (CID 53304616) is ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate.
What is the SMILES notation for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate?
The canonical SMILES for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate is CCOC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)CCCCl.
What is the InChIKey of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate?
The InChIKey is VKKAQEMERRVJLE-WYMLVPIESA-N. The full InChI is InChI=1S/C17H23ClO4S/c1-2-22-17(19)11-10-15(7-6-13-18)12-14-23(20,21)16-8-4-3-5-9-16/h3-5,8-9,12,14-15H,2,6-7,10-11,13H2,1H3/b14-12+.
What are the key properties of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate?
ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate has a molecular weight of 358.89 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate is sourced from PubChem (CID 53304616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).