[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

C15H20O6S — CID 10969516

IUPAC[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O6S/c1-10-3-5-15(6-4-10)22(18,19)21-14-8-12(17)7-13(9-14)20-11(2)16/h3-6,12-14,17H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyKJTJGQDTYKBUNN-MJBXVCDLSA-N
MW328.39 g/mol
LogP1.55
Rot. Bonds4

About [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (PubChem CID 10969516) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
PubChem CID10969516
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O6S/c1-10-3-5-15(6-4-10)22(18,19)21-14-8-12(17)7-13(9-14)20-11(2)16/h3-6,12-14,17H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyKJTJGQDTYKBUNN-MJBXVCDLSA-N
XLogP1.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The IUPAC name of [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (CID 10969516) is [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.
What is the SMILES notation for [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The canonical SMILES for [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is CC(=O)O[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The InChIKey is KJTJGQDTYKBUNN-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H20O6S/c1-10-3-5-15(6-4-10)22(18,19)21-14-8-12(17)7-13(9-14)20-11(2)16/h3-6,12-14,17H,7-9H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate has a molecular weight of 328.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is sourced from PubChem (CID 10969516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).