1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol

C26H23N3O3S — CID 132966605

IUPAC1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CS(=Nc2ccccc2)(=Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c30-26(21-16-18-24(19-17-21)29(31)32)20-33(25-14-8-3-9-15-25,27-22-10-4-1-5-11-22)28-23-12-6-2-7-13-23/h1-19,26,30H,20H2
InChIKeyXOSIZWCUKORECK-UHFFFAOYSA-N
MW457.56 g/mol
LogP6.87
Rot. Bonds7

About 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol

1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol (PubChem CID 132966605) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
PubChem CID132966605
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CS(=Nc2ccccc2)(=Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c30-26(21-16-18-24(19-17-21)29(31)32)20-33(25-14-8-3-9-15-25,27-22-10-4-1-5-11-22)28-23-12-6-2-7-13-23/h1-19,26,30H,20H2
InChIKeyXOSIZWCUKORECK-UHFFFAOYSA-N
XLogP6.87
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
CID 15269419
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol?
The IUPAC name of 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol (CID 132966605) is 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol?
The canonical SMILES for 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol is O=[N+]([O-])c1ccc(C(O)CS(=Nc2ccccc2)(=Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol?
The InChIKey is XOSIZWCUKORECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-26(21-16-18-24(19-17-21)29(31)32)20-33(25-14-8-3-9-15-25,27-22-10-4-1-5-11-22)28-23-12-6-2-7-13-23/h1-19,26,30H,20H2.
What are the key properties of 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol?
1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol has a molecular weight of 457.56 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol is sourced from PubChem (CID 132966605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).