[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

C20H24O6S2 — CID 23270689

IUPAC[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILES[2H]C1([2H])CC[C@@]([2H])(OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H24O6S2/c1-15-7-11-17(12-8-15)27(21,22)25-19-5-3-4-6-20(19)26-28(23,24)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3/t19-,20+/i3D2,20D/m0/s1
InChIKeyMDNOTLODSMKMDL-KIBYUUDESA-N
MW427.56 g/mol
LogP3.73
Rot. Bonds6

About [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 23270689) has the molecular formula C20H24O6S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID23270689
Molecular FormulaC20H24O6S2
Molecular Weight427.56 g/mol
Exact Mass427.12
IUPAC Name[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILES[2H]C1([2H])CC[C@@]([2H])(OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H24O6S2/c1-15-7-11-17(12-8-15)27(21,22)25-19-5-3-4-6-20(19)26-28(23,24)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3/t19-,20+/i3D2,20D/m0/s1
InChIKeyMDNOTLODSMKMDL-KIBYUUDESA-N
XLogP3.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (CID 23270689) is [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is [2H]C1([2H])CC[C@@]([2H])(OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is MDNOTLODSMKMDL-KIBYUUDESA-N. The full InChI is InChI=1S/C20H24O6S2/c1-15-7-11-17(12-8-15)27(21,22)25-19-5-3-4-6-20(19)26-28(23,24)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3/t19-,20+/i3D2,20D/m0/s1.
What are the key properties of [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 427.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).