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

C18H21FO5S — CID 140879255

IUPAC[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](F)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeySTXAUGISSGQRHH-ZWKOTPCHSA-N
MW368.43 g/mol
LogP2.62
Rot. Bonds9

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

[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 140879255) has the molecular formula C18H21FO5S and a molecular weight of 368.43 g/mol. Its IUPAC name is [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID140879255
Molecular FormulaC18H21FO5S
Molecular Weight368.43 g/mol
Exact Mass368.11
IUPAC Name[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](F)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeySTXAUGISSGQRHH-ZWKOTPCHSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 140879255) is [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](F)[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is STXAUGISSGQRHH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 368.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-fluoro-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140879255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).