[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate

C23H30O3S — CID 3246441

IUPAC[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(C)(C)C)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H30O3S/c1-17-10-13-20(14-11-17)27(24,25)26-22-16-19(23(2,3)4)12-15-21(22)18-8-6-5-7-9-18/h5-11,13-14,19,21-22H,12,15-16H2,1-4H3/t19-,21+,22-/m0/s1
InChIKeyMONPOCASPAGPNP-NNWRFLSQSA-N
MW386.56 g/mol
LogP5.70
Rot. Bonds4

About [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate

[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate (PubChem CID 3246441) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
PubChem CID3246441
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(C)(C)C)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H30O3S/c1-17-10-13-20(14-11-17)27(24,25)26-22-16-19(23(2,3)4)12-15-21(22)18-8-6-5-7-9-18/h5-11,13-14,19,21-22H,12,15-16H2,1-4H3/t19-,21+,22-/m0/s1
InChIKeyMONPOCASPAGPNP-NNWRFLSQSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate (CID 3246441) is [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(C)(C)C)CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is MONPOCASPAGPNP-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H30O3S/c1-17-10-13-20(14-11-17)27(24,25)26-22-16-19(23(2,3)4)12-15-21(22)18-8-6-5-7-9-18/h5-11,13-14,19,21-22H,12,15-16H2,1-4H3/t19-,21+,22-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate?
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 386.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3246441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).