ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate

C14H16O5S — CID 11066382

IUPACethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate
SMILESC#CCC(C(=O)OCC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O5S/c1-4-6-13(14(15)19-5-2)20(16,17)12-9-7-11(18-3)8-10-12/h1,7-10,13H,5-6H2,2-3H3
InChIKeyRDOKWGVWTVXPMA-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.42
Rot. Bonds6

About ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate

ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate (PubChem CID 11066382) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate
PubChem CID11066382
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate
SMILESC#CCC(C(=O)OCC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O5S/c1-4-6-13(14(15)19-5-2)20(16,17)12-9-7-11(18-3)8-10-12/h1,7-10,13H,5-6H2,2-3H3
InChIKeyRDOKWGVWTVXPMA-UHFFFAOYSA-N
XLogP1.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate 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

ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
CID 23047739
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866
3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
CID 10991107
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
1-(4-methoxyphenyl)sulfonylethanamine
CID 117036167
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate (CID 11066382) is ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate is C#CCC(C(=O)OCC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate?
The InChIKey is RDOKWGVWTVXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-4-6-13(14(15)19-5-2)20(16,17)12-9-7-11(18-3)8-10-12/h1,7-10,13H,5-6H2,2-3H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate?
ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate has a molecular weight of 296.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate is sourced from PubChem (CID 11066382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).