[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate

C21H27FO4S — CID 138375680

IUPAC[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@](F)(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H27FO4S/c1-18-10-12-20(13-11-18)27(24,25)26-17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1
InChIKeySCXVIBZUHUANNF-OAQYLSRUSA-N
MW394.51 g/mol
LogP4.51
Rot. Bonds11

About [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate

[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate (PubChem CID 138375680) has the molecular formula C21H27FO4S and a molecular weight of 394.51 g/mol. Its IUPAC name is [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate
PubChem CID138375680
Molecular FormulaC21H27FO4S
Molecular Weight394.51 g/mol
Exact Mass394.16
IUPAC Name[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@](F)(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H27FO4S/c1-18-10-12-20(13-11-18)27(24,25)26-17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1
InChIKeySCXVIBZUHUANNF-OAQYLSRUSA-N
XLogP4.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate?
The IUPAC name of [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate (CID 138375680) is [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC[C@@](F)(CCO)c2ccccc2)cc1.
What is the InChIKey of [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate?
The InChIKey is SCXVIBZUHUANNF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27FO4S/c1-18-10-12-20(13-11-18)27(24,25)26-17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1.
What are the key properties of [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate?
[(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate has a molecular weight of 394.51 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-fluoro-8-hydroxy-6-phenyloctyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138375680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).