methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate

C27H22O4S — CID 102418000

IUPACmethyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(S(=O)(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C27H22O4S/c1-31-25(28)26-18-17-22(19-20-11-5-2-6-12-20)27(26,24(26)21-13-7-3-8-14-21)32(29,30)23-15-9-4-10-16-23/h2-19,24H,1H3/b22-19-/t24-,26+,27+/m0/s1
InChIKeyCMTVKOGLJRHGFH-QPJNZSOGSA-N
MW442.54 g/mol
LogP4.81
Rot. Bonds5

About methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate

methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate (PubChem CID 102418000) has the molecular formula C27H22O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
PubChem CID102418000
Molecular FormulaC27H22O4S
Molecular Weight442.54 g/mol
Exact Mass442.12
IUPAC Namemethyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(S(=O)(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C27H22O4S/c1-31-25(28)26-18-17-22(19-20-11-5-2-6-12-20)27(26,24(26)21-13-7-3-8-14-21)32(29,30)23-15-9-4-10-16-23/h2-19,24H,1H3/b22-19-/t24-,26+,27+/m0/s1
InChIKeyCMTVKOGLJRHGFH-QPJNZSOGSA-N
XLogP4.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate (CID 102418000) is methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate is COC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(S(=O)(=O)c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The InChIKey is CMTVKOGLJRHGFH-QPJNZSOGSA-N. The full InChI is InChI=1S/C27H22O4S/c1-31-25(28)26-18-17-22(19-20-11-5-2-6-12-20)27(26,24(26)21-13-7-3-8-14-21)32(29,30)23-15-9-4-10-16-23/h2-19,24H,1H3/b22-19-/t24-,26+,27+/m0/s1.
What are the key properties of methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate is sourced from PubChem (CID 102418000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).