[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate

C17H20O4S — CID 11209409

IUPAC[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-8,11-12,16,18H,9-10,13H2,1H3/t16-/m0/s1
InChIKeyMPSYBFGRIDGDMF-INIZCTEOSA-N
MW320.41 g/mol
LogP2.69
Rot. Bonds7

About [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate (PubChem CID 11209409) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
PubChem CID11209409
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-8,11-12,16,18H,9-10,13H2,1H3/t16-/m0/s1
InChIKeyMPSYBFGRIDGDMF-INIZCTEOSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate (CID 11209409) is [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate?
The InChIKey is MPSYBFGRIDGDMF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-8,11-12,16,18H,9-10,13H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11209409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).