[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

C15H20O5S — CID 12768496

IUPAC[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1
InChIKeyTXBUACSHMCIONQ-HUUCEWRRSA-N
MW312.39 g/mol
LogP2.57
Rot. Bonds4

About [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (PubChem CID 12768496) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
PubChem CID12768496
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1
InChIKeyTXBUACSHMCIONQ-HUUCEWRRSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (CID 12768496) is [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is CC(=O)O[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The InChIKey is TXBUACSHMCIONQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11-7-9-13(10-8-11)21(17,18)20-15-6-4-3-5-14(15)19-12(2)16/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate has a molecular weight of 312.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is sourced from PubChem (CID 12768496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).