[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

C16H17FO4S — CID 135076035

IUPAC[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C16H17FO4S/c1-12-7-9-14(10-8-12)22(19,20)21-11-15(18)16(17)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3/t15-,16-/m0/s1
InChIKeyUVBIBXYLHLSLAK-HOTGVXAUSA-N
MW324.37 g/mol
LogP2.77
Rot. Bonds6

About [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 135076035) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID135076035
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C16H17FO4S/c1-12-7-9-14(10-8-12)22(19,20)21-11-15(18)16(17)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3/t15-,16-/m0/s1
InChIKeyUVBIBXYLHLSLAK-HOTGVXAUSA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.77
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,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (CID 135076035) is [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](F)c2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is UVBIBXYLHLSLAK-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-12-7-9-14(10-8-12)22(19,20)21-11-15(18)16(17)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 324.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135076035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).