ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate

C17H22O5S — CID 139744885

IUPACethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1CCC(CS(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C17H22O5S/c1-3-21-17(18)13(2)16-10-9-14(11-22-16)12-23(19,20)15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-12H2,1H3
InChIKeyUQMRLIYBQWXMGF-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate

ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate (PubChem CID 139744885) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate
PubChem CID139744885
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Nameethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1CCC(CS(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C17H22O5S/c1-3-21-17(18)13(2)16-10-9-14(11-22-16)12-23(19,20)15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-12H2,1H3
InChIKeyUQMRLIYBQWXMGF-UHFFFAOYSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190
5-(Benzenesulfonyl)-6-tert-butyloxan-2-one
CID 14291365
Methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
CID 15437502
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 101455151
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
CID 135010534
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
CID 135010588
[4-(Benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
CID 135027406
Methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate
CID 135037960
ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate
CID 138971431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate (CID 139744885) is ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate is C=C(C(=O)OCC)C1CCC(CS(=O)(=O)c2ccccc2)CO1.
What is the InChIKey of ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate?
The InChIKey is UQMRLIYBQWXMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-3-21-17(18)13(2)16-10-9-14(11-22-16)12-23(19,20)15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-12H2,1H3.
What are the key properties of ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate?
ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate has a molecular weight of 338.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(benzenesulfonylmethyl)oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 139744885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).