(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium

C9H14O3+2 — CID 100992087

IUPAC(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
SMILESOC([OH2+])C([OH2+])Cc1ccccc1
InChIInChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-12H,6H2/p+2
InChIKeyMBOWLHQGYJNQOH-UHFFFAOYSA-P
MW170.21 g/mol
LogP-0.63
Rot. Bonds3

About (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium

(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium (PubChem CID 100992087) has the molecular formula C9H14O3+2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium.

Molecular Properties

Compound Name(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
PubChem CID100992087
Molecular FormulaC9H14O3+2
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
SMILESOC([OH2+])C([OH2+])Cc1ccccc1
InChIInChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-12H,6H2/p+2
InChIKeyMBOWLHQGYJNQOH-UHFFFAOYSA-P
XLogP-0.63
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
(1R)-1,2-diphenylethanol
CID 1379022
(2-benzyl-3-methylbutyl)benzene
CID 22277918
(1R)-1-fluoro-2-phenylethanol
CID 163366132
1,6-diphenylhexane-2,5-diol
CID 15072586
2-[(1S)-1-hydroxy-2-phenylethyl]phenol
CID 86312713
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
1-chloro-2-phenylethanol;hydrochloride
CID 174648603
(4-methyl-2-propan-2-ylpentyl)benzene
CID 59105661
2,3-dibenzylpentane-1,4-diol
CID 86084378
4-benzylhexan-3-amine
CID 79307662
sodium;hydride;1-phenylpropan-2-ol
CID 175039142

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium?
The IUPAC name of (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium (CID 100992087) is (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium.
What is the SMILES notation for (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium?
The canonical SMILES for (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium is OC([OH2+])C([OH2+])Cc1ccccc1.
What is the InChIKey of (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium?
The InChIKey is MBOWLHQGYJNQOH-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-12H,6H2/p+2.
What are the key properties of (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium?
(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium has a molecular weight of 170.21 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium is sourced from PubChem (CID 100992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).