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

C16H18O4S — CID 134872793

IUPACethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-3-5-9-13-12-16(13,15(17)20-4-2)21(18,19)14-10-7-6-8-11-14/h3,5-11,13H,1,4,12H2,2H3/b9-5+
InChIKeyLKALHAGVVCHPCA-WEVVVXLNSA-N
MW306.38 g/mol
LogP2.52
Rot. Bonds6

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

ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate (PubChem CID 134872793) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
PubChem CID134872793
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
SMILESC=C/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-3-5-9-13-12-16(13,15(17)20-4-2)21(18,19)14-10-7-6-8-11-14/h3,5-11,13H,1,4,12H2,2H3/b9-5+
InChIKeyLKALHAGVVCHPCA-WEVVVXLNSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.52
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

cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 87224665
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
CID 7081642
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
CID 57413166
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
CID 12662441

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate (CID 134872793) is ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate is C=C/C=C/C1CC1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate?
The InChIKey is LKALHAGVVCHPCA-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H18O4S/c1-3-5-9-13-12-16(13,15(17)20-4-2)21(18,19)14-10-7-6-8-11-14/h3,5-11,13H,1,4,12H2,2H3/b9-5+.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate?
ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.52, 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)-buta-1,3-dienyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134872793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).