ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate

C17H20O5S — CID 59650090

IUPACethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H20O5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14/h4-8,12,15-16H,3,9-10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyZPFBMXFQEFTCOO-UHOFOFEASA-N
MW336.41 g/mol
LogP2.60
Rot. Bonds5

About ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 59650090) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID59650090
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Nameethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H20O5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14/h4-8,12,15-16H,3,9-10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyZPFBMXFQEFTCOO-UHOFOFEASA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate;ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 157363483
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 160550778
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 59650090) is ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is ZPFBMXFQEFTCOO-UHOFOFEASA-N. The full InChI is InChI=1S/C17H20O5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14/h4-8,12,15-16H,3,9-10H2,1-2H3/t12-,15+,16-/m1/s1.
What are the key properties of ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 59650090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).