[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide

C10H14N2O4S — CID 140847451

IUPAC[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
SMILESCS(=O)(=O)c1ccc(OC[C@H](O)C[NH+]=[N-])cc1
InChIInChI=1S/C10H14N2O4S/c1-17(14,15)10-4-2-9(3-5-10)16-7-8(13)6-12-11/h2-5,8,12-13H,6-7H2,1H3/t8-/m1/s1
InChIKeyRQTKHLJADGDHNC-MRVPVSSYSA-N
MW258.30 g/mol
LogP-1.07
Rot. Bonds6

About [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide

[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide (PubChem CID 140847451) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
PubChem CID140847451
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
SMILESCS(=O)(=O)c1ccc(OC[C@H](O)C[NH+]=[N-])cc1
InChIInChI=1S/C10H14N2O4S/c1-17(14,15)10-4-2-9(3-5-10)16-7-8(13)6-12-11/h2-5,8,12-13H,6-7H2,1H3/t8-/m1/s1
InChIKeyRQTKHLJADGDHNC-MRVPVSSYSA-N
XLogP-1.07
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906220
1-(2,4-difluorophenyl)-2-(4-methylsulfonylphenoxy)ethanol
CID 109415459
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
1-[(2S)-3-azido-2-fluoropropoxy]-4-methylsulfonylbenzene
CID 59667597
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924
2-amino-4-(4-methylsulfonylphenoxy)butanamide
CID 63035136
5-[(4-methylsulfonylphenoxy)methyl]pyrazin-2-amine
CID 103058824
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide?
The IUPAC name of [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide (CID 140847451) is [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide.
What is the SMILES notation for [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide?
The canonical SMILES for [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide is CS(=O)(=O)c1ccc(OC[C@H](O)C[NH+]=[N-])cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide?
The InChIKey is RQTKHLJADGDHNC-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-17(14,15)10-4-2-9(3-5-10)16-7-8(13)6-12-11/h2-5,8,12-13H,6-7H2,1H3/t8-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide?
[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide has a molecular weight of 258.30 g/mol, XLogP of -1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide is sourced from PubChem (CID 140847451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).