sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride

C23H22NNaO5S — CID 173150767

IUPACsodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
SMILESO=C1c2ccccc2C(OCCS(=O)(=O)O)(c2ccccc2)N1Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C23H21NO5S.Na.H/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18;;/h1-14H,15-17H2,(H,26,27,28);;/q;+1;-1
InChIKeySRGROBHVMGLNLR-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.56
Rot. Bonds7

About sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride

sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride (PubChem CID 173150767) has the molecular formula C23H22NNaO5S and a molecular weight of 447.49 g/mol. Its IUPAC name is sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
PubChem CID173150767
Molecular FormulaC23H22NNaO5S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Namesodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
SMILESO=C1c2ccccc2C(OCCS(=O)(=O)O)(c2ccccc2)N1Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C23H21NO5S.Na.H/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18;;/h1-14H,15-17H2,(H,26,27,28);;/q;+1;-1
InChIKeySRGROBHVMGLNLR-UHFFFAOYSA-N
XLogP0.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 57
CID 16090453
1H-Isoindole-1,3(2H)-dione, 2-(2-(4-(2-(diphenylmethoxy)ethyl)-1-piperazinyl)ethyl)-, dimethanesulfonate
CID 3087860
Isoindolinone scaffold, 21
CID 16090388
Isoindolinone scaffold, 44
CID 16090401
Isoindolinone scaffold, 58
CID 16090408
Isoindolinone scaffold, 20
CID 16090437
Isoindolinone scaffold, 45
CID 16090448
Isoindolinone scaffold, 41
CID 59824779
2-Benzyl-3-(3-hydroxypropoxy)-3-phenylisoindol-1-one
CID 16090413
3-[(4-Tert-butylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
CID 16090414

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride?
The IUPAC name of sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride (CID 173150767) is sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride.
What is the SMILES notation for sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride?
The canonical SMILES for sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride is O=C1c2ccccc2C(OCCS(=O)(=O)O)(c2ccccc2)N1Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride?
The InChIKey is SRGROBHVMGLNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S.Na.H/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18;;/h1-14H,15-17H2,(H,26,27,28);;/q;+1;-1.
What are the key properties of sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride?
sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride has a molecular weight of 447.49 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride is sourced from PubChem (CID 173150767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).