ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C23H24O5S — CID 101455151

IUPACethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(CS(=O)(=O)c2ccc(C)cc2)=CC[C@H]1c1ccccc1
InChIInChI=1S/C23H24O5S/c1-3-28-23(25)21-20(17-7-5-4-6-8-17)14-11-18(22(21)24)15-29(26,27)19-12-9-16(2)10-13-19/h4-13,20-21H,3,14-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyXFVUNIIHPYGCND-SFTDATJTSA-N
MW412.51 g/mol
LogP3.63
Rot. Bonds6

About ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 101455151) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID101455151
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Nameethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(CS(=O)(=O)c2ccc(C)cc2)=CC[C@H]1c1ccccc1
InChIInChI=1S/C23H24O5S/c1-3-28-23(25)21-20(17-7-5-4-6-8-17)14-11-18(22(21)24)15-29(26,27)19-12-9-16(2)10-13-19/h4-13,20-21H,3,14-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyXFVUNIIHPYGCND-SFTDATJTSA-N
XLogP3.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 18533077
Ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4341559
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
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CID 7168712
trans-Dihydrorofecoxib
CID 44323766
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
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Zsvkfjnyehherx-uhfffaoysa-
CID 14176857
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 101455151) is ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C(CS(=O)(=O)c2ccc(C)cc2)=CC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is XFVUNIIHPYGCND-SFTDATJTSA-N. The full InChI is InChI=1S/C23H24O5S/c1-3-28-23(25)21-20(17-7-5-4-6-8-17)14-11-18(22(21)24)15-29(26,27)19-12-9-16(2)10-13-19/h4-13,20-21H,3,14-15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101455151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).