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

C22H22O4S — CID 134872906

IUPACethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C(/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)20-12-8-5-9-13-20)16-19(22)15-14-17(2)18-10-6-4-7-11-18/h4-15,19H,2-3,16H2,1H3/b15-14+
InChIKeyZLUOVNKLVZUJJO-CCEZHUSRSA-N
MW382.48 g/mol
LogP4.05
Rot. Bonds7

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

ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate (PubChem CID 134872906) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate
PubChem CID134872906
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Nameethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C(/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)20-12-8-5-9-13-20)16-19(22)15-14-17(2)18-10-6-4-7-11-18/h4-15,19H,2-3,16H2,1H3/b15-14+
InChIKeyZLUOVNKLVZUJJO-CCEZHUSRSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate (CID 134872906) is ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate is C=C(/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
The InChIKey is ZLUOVNKLVZUJJO-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H22O4S/c1-3-26-21(23)22(27(24,25)20-12-8-5-9-13-20)16-19(22)15-14-17(2)18-10-6-4-7-11-18/h4-15,19H,2-3,16H2,1H3/b15-14+.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.05, 7 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-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134872906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).