[4-(1-hydroxypropoxy)phenyl]arsonic acid

C9H13AsO5 — CID 154103287

IUPAC[4-(1-hydroxypropoxy)phenyl]arsonic acid
SMILESCCC(O)Oc1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C9H13AsO5/c1-2-9(11)15-8-5-3-7(4-6-8)10(12,13)14/h3-6,9,11H,2H2,1H3,(H2,12,13,14)
InChIKeyZZNNLRGRPLRYBG-UHFFFAOYSA-N
MW276.12 g/mol
LogP-0.65
Rot. Bonds4

About [4-(1-hydroxypropoxy)phenyl]arsonic acid

[4-(1-hydroxypropoxy)phenyl]arsonic acid (PubChem CID 154103287) has the molecular formula C9H13AsO5 and a molecular weight of 276.12 g/mol. Its IUPAC name is [4-(1-hydroxypropoxy)phenyl]arsonic acid.

Molecular Properties

Compound Name[4-(1-hydroxypropoxy)phenyl]arsonic acid
PubChem CID154103287
Molecular FormulaC9H13AsO5
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name[4-(1-hydroxypropoxy)phenyl]arsonic acid
SMILESCCC(O)Oc1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C9H13AsO5/c1-2-9(11)15-8-5-3-7(4-6-8)10(12,13)14/h3-6,9,11H,2H2,1H3,(H2,12,13,14)
InChIKeyZZNNLRGRPLRYBG-UHFFFAOYSA-N
XLogP-0.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phosphorosophenoxy)propan-1-ol
CID 141342595
1-[4-(bromomethyl)phenoxy]propan-1-ol
CID 139754886
4-[2-[4-(1-hydroxypropoxy)phenyl]propan-2-yl]phenol
CID 70641733
1-(4-chlorophenoxy)butan-1-ol
CID 23332143
[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 58090228
1-(3-azido-4-chlorophenoxy)propan-1-ol
CID 57021896
1-(4-methoxyphenoxy)propane-1,3-diol
CID 19593615
1-[4-[1-[4-(1-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol
CID 18791858
2-fluoro-1-(4-fluorophenoxy)ethanol
CID 174637164
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
(2S)-2-(4-hydroxyphenoxy)-N-methylbutanamide
CID 69040097

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxypropoxy)phenyl]arsonic acid?
The IUPAC name of [4-(1-hydroxypropoxy)phenyl]arsonic acid (CID 154103287) is [4-(1-hydroxypropoxy)phenyl]arsonic acid.
What is the SMILES notation for [4-(1-hydroxypropoxy)phenyl]arsonic acid?
The canonical SMILES for [4-(1-hydroxypropoxy)phenyl]arsonic acid is CCC(O)Oc1ccc([As](=O)(O)O)cc1.
What is the InChIKey of [4-(1-hydroxypropoxy)phenyl]arsonic acid?
The InChIKey is ZZNNLRGRPLRYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13AsO5/c1-2-9(11)15-8-5-3-7(4-6-8)10(12,13)14/h3-6,9,11H,2H2,1H3,(H2,12,13,14).
What are the key properties of [4-(1-hydroxypropoxy)phenyl]arsonic acid?
[4-(1-hydroxypropoxy)phenyl]arsonic acid has a molecular weight of 276.12 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxypropoxy)phenyl]arsonic acid is sourced from PubChem (CID 154103287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).