[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate

C21H34O5S — CID 57087675

IUPAC[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)CCC[C@H](COS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C21H34O5S/c1-4-17(2)8-7-9-19(26-21-10-5-6-15-24-21)16-25-27(22,23)20-13-11-18(3)12-14-20/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17-,19+,21?/m0/s1
InChIKeyRBBGYWRFYLLHFA-FOHCZPNYSA-N
MW398.57 g/mol
LogP4.83
Rot. Bonds11

About [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate

[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate (PubChem CID 57087675) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate
PubChem CID57087675
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)CCC[C@H](COS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C21H34O5S/c1-4-17(2)8-7-9-19(26-21-10-5-6-15-24-21)16-25-27(22,23)20-13-11-18(3)12-14-20/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17-,19+,21?/m0/s1
InChIKeyRBBGYWRFYLLHFA-FOHCZPNYSA-N
XLogP4.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.83
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 [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate (CID 57087675) is [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate is CC[C@H](C)CCC[C@H](COS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1.
What is the InChIKey of [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate?
The InChIKey is RBBGYWRFYLLHFA-FOHCZPNYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-4-17(2)8-7-9-19(26-21-10-5-6-15-24-21)16-25-27(22,23)20-13-11-18(3)12-14-20/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17-,19+,21?/m0/s1.
What are the key properties of [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate?
[(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate has a molecular weight of 398.57 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-methyl-2-(oxan-2-yloxy)octyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57087675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).