[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate

C24H34O5S — CID 86612733

IUPAC[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCCCCC[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C24H34O5S/c1-20-14-16-24(17-15-20)30(26,27)29-19-23(25)13-9-4-3-6-10-21(2)28-18-22-11-7-5-8-12-22/h5,7-8,11-12,14-17,21,23,25H,3-4,6,9-10,13,18-19H2,1-2H3/t21-,23+/m0/s1
InChIKeyADVQNKKUACFJPY-JTHBVZDNSA-N
MW434.60 g/mol
LogP5.01
Rot. Bonds14

About [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate

[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate (PubChem CID 86612733) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate
PubChem CID86612733
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCCCCC[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C24H34O5S/c1-20-14-16-24(17-15-20)30(26,27)29-19-23(25)13-9-4-3-6-10-21(2)28-18-22-11-7-5-8-12-22/h5,7-8,11-12,14-17,21,23,25H,3-4,6,9-10,13,18-19H2,1-2H3/t21-,23+/m0/s1
InChIKeyADVQNKKUACFJPY-JTHBVZDNSA-N
XLogP5.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate (CID 86612733) is [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)CCCCCC[C@H](C)OCc2ccccc2)cc1.
What is the InChIKey of [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate?
The InChIKey is ADVQNKKUACFJPY-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H34O5S/c1-20-14-16-24(17-15-20)30(26,27)29-19-23(25)13-9-4-3-6-10-21(2)28-18-22-11-7-5-8-12-22/h5,7-8,11-12,14-17,21,23,25H,3-4,6,9-10,13,18-19H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate?
[(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate has a molecular weight of 434.60 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,9S)-2-hydroxy-9-phenylmethoxydecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86612733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).