[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate

C27H30FNO6S — CID 118336505

IUPAC[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate
SMILESCON=C[C@H](F)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30FNO6S/c1-21-13-15-24(16-14-21)36(30,31)35-26(20-33-18-22-9-5-3-6-10-22)27(25(28)17-29-32-2)34-19-23-11-7-4-8-12-23/h3-17,25-27H,18-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyYTVOCKHYIYCVFK-QKDODKLFSA-N
MW515.60 g/mol
LogP4.84
Rot. Bonds14

About [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate

[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate (PubChem CID 118336505) has the molecular formula C27H30FNO6S and a molecular weight of 515.60 g/mol. Its IUPAC name is [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate
PubChem CID118336505
Molecular FormulaC27H30FNO6S
Molecular Weight515.60 g/mol
Exact Mass515.18
IUPAC Name[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate
SMILESCON=C[C@H](F)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30FNO6S/c1-21-13-15-24(16-14-21)36(30,31)35-26(20-33-18-22-9-5-3-6-10-22)27(25(28)17-29-32-2)34-19-23-11-7-4-8-12-23/h3-17,25-27H,18-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyYTVOCKHYIYCVFK-QKDODKLFSA-N
XLogP4.84
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate (CID 118336505) is [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate is CON=C[C@H](F)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YTVOCKHYIYCVFK-QKDODKLFSA-N. The full InChI is InChI=1S/C27H30FNO6S/c1-21-13-15-24(16-14-21)36(30,31)35-26(20-33-18-22-9-5-3-6-10-22)27(25(28)17-29-32-2)34-19-23-11-7-4-8-12-23/h3-17,25-27H,18-20H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 515.60 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118336505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).