[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate

C25H22FNO6S — CID 135006616

IUPAC[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](Cc1cc(F)ccc1OCc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22FNO6S/c1-34(30,31)33-20(15-27-24(28)21-9-5-6-10-22(21)25(27)29)14-18-13-19(26)11-12-23(18)32-16-17-7-3-2-4-8-17/h2-13,20H,14-16H2,1H3/t20-/m0/s1
InChIKeyKWOWLKXWGXGILJ-FQEVSTJZSA-N
MW483.52 g/mol
LogP3.59
Rot. Bonds9

About [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate

[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate (PubChem CID 135006616) has the molecular formula C25H22FNO6S and a molecular weight of 483.52 g/mol. Its IUPAC name is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate
PubChem CID135006616
Molecular FormulaC25H22FNO6S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](Cc1cc(F)ccc1OCc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22FNO6S/c1-34(30,31)33-20(15-27-24(28)21-9-5-6-10-22(21)25(27)29)14-18-13-19(26)11-12-23(18)32-16-17-7-3-2-4-8-17/h2-13,20H,14-16H2,1H3/t20-/m0/s1
InChIKeyKWOWLKXWGXGILJ-FQEVSTJZSA-N
XLogP3.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate (CID 135006616) is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H](Cc1cc(F)ccc1OCc1ccccc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate?
The InChIKey is KWOWLKXWGXGILJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22FNO6S/c1-34(30,31)33-20(15-27-24(28)21-9-5-6-10-22(21)25(27)29)14-18-13-19(26)11-12-23(18)32-16-17-7-3-2-4-8-17/h2-13,20H,14-16H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate?
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate has a molecular weight of 483.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(5-fluoro-2-phenylmethoxyphenyl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 135006616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).