[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate

C56H52N4O6S2 — CID 139040056

IUPAC[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate
SMILESCC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N.CC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N
InChIInChI=1S/2C28H26N2O3S/c2*1-3-28(23-12-8-5-9-13-23)25(22-10-6-4-7-11-22)18-26(27(28,19-29)20-30)33-34(31,32)24-16-14-21(2)15-17-24/h2*4-17,25-26H,3,18H2,1-2H3/t2*25-,26+,28-/m00/s1
InChIKeyBOWZPQTZTYWJFM-ILDZFREUSA-N
MW941.19 g/mol
LogP11.28
Rot. Bonds12

About [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate

[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate (PubChem CID 139040056) has the molecular formula C56H52N4O6S2 and a molecular weight of 941.19 g/mol. Its IUPAC name is [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate
PubChem CID139040056
Molecular FormulaC56H52N4O6S2
Molecular Weight941.19 g/mol
Exact Mass940.33
IUPAC Name[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate
SMILESCC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N.CC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N
InChIInChI=1S/2C28H26N2O3S/c2*1-3-28(23-12-8-5-9-13-23)25(22-10-6-4-7-11-22)18-26(27(28,19-29)20-30)33-34(31,32)24-16-14-21(2)15-17-24/h2*4-17,25-26H,3,18H2,1-2H3/t2*25-,26+,28-/m00/s1
InChIKeyBOWZPQTZTYWJFM-ILDZFREUSA-N
XLogP11.28
TPSA181.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate (CID 139040056) is [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate is CC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N.CC[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1(C#N)C#N.
What is the InChIKey of [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is BOWZPQTZTYWJFM-ILDZFREUSA-N. The full InChI is InChI=1S/2C28H26N2O3S/c2*1-3-28(23-12-8-5-9-13-23)25(22-10-6-4-7-11-22)18-26(27(28,19-29)20-30)33-34(31,32)24-16-14-21(2)15-17-24/h2*4-17,25-26H,3,18H2,1-2H3/t2*25-,26+,28-/m00/s1.
What are the key properties of [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate?
[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 941.19 g/mol, XLogP of 11.28, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139040056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).