methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate

C14H18O4S — CID 23726701

IUPACmethyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
SMILESC=CC(CC)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-4-11(5-2)13(14(15)18-3)19(16,17)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3
InChIKeyXHOIVPIBBRCSRN-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate

methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate (PubChem CID 23726701) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
PubChem CID23726701
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
SMILESC=CC(CC)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-4-11(5-2)13(14(15)18-3)19(16,17)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3
InChIKeyXHOIVPIBBRCSRN-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798
prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
CID 139807925
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135064321
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate (CID 23726701) is methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate is C=CC(CC)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate?
The InChIKey is XHOIVPIBBRCSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-11(5-2)13(14(15)18-3)19(16,17)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate?
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate has a molecular weight of 282.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate is sourced from PubChem (CID 23726701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).