[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

C26H26FNO5S — CID 87630251

IUPAC[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)N2C(=O)C(C)(C)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H26FNO5S/c1-17-9-12-20(13-10-17)34(31,32)33-16-23(29)24(18-7-5-4-6-8-18)28-22-15-19(27)11-14-21(22)26(2,3)25(28)30/h4-15,23-24,29H,16H2,1-3H3/t23-,24+/m1/s1
InChIKeyOHMZACKYWUJWOV-RPWUZVMVSA-N
MW483.56 g/mol
LogP4.27
Rot. Bonds7

About [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 87630251) has the molecular formula C26H26FNO5S and a molecular weight of 483.56 g/mol. Its IUPAC name is [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID87630251
Molecular FormulaC26H26FNO5S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)N2C(=O)C(C)(C)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H26FNO5S/c1-17-9-12-20(13-10-17)34(31,32)33-16-23(29)24(18-7-5-4-6-8-18)28-22-15-19(27)11-14-21(22)26(2,3)25(28)30/h4-15,23-24,29H,16H2,1-3H3/t23-,24+/m1/s1
InChIKeyOHMZACKYWUJWOV-RPWUZVMVSA-N
XLogP4.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618398
[3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618397
[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126955
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126968
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717316
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87717526
[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717651

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (CID 87630251) is [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)N2C(=O)C(C)(C)c3ccc(F)cc32)cc1.
What is the InChIKey of [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is OHMZACKYWUJWOV-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H26FNO5S/c1-17-9-12-20(13-10-17)34(31,32)33-16-23(29)24(18-7-5-4-6-8-18)28-22-15-19(27)11-14-21(22)26(2,3)25(28)30/h4-15,23-24,29H,16H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 483.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87630251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).