ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate

C17H20O4S — CID 134872794

IUPACethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C(C)/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-4-21-16(18)17(12-14(17)11-10-13(2)3)22(19,20)15-8-6-5-7-9-15/h5-11,14H,2,4,12H2,1,3H3/b11-10+
InChIKeyADBUZRLTVDNIQN-ZHACJKMWSA-N
MW320.41 g/mol
LogP2.91
Rot. Bonds6

About ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate

ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate (PubChem CID 134872794) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
PubChem CID134872794
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Nameethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C(C)/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-4-21-16(18)17(12-14(17)11-10-13(2)3)22(19,20)15-8-6-5-7-9-15/h5-11,14H,2,4,12H2,1,3H3/b11-10+
InChIKeyADBUZRLTVDNIQN-ZHACJKMWSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate (CID 134872794) is ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate is C=C(C)/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The InChIKey is ADBUZRLTVDNIQN-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20O4S/c1-4-21-16(18)17(12-14(17)11-10-13(2)3)22(19,20)15-8-6-5-7-9-15/h5-11,14H,2,4,12H2,1,3H3/b11-10+.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134872794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).