[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate

C19H23NO9S2 — CID 58737631

IUPAC[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(OCC2CCCN(Cc3ccccc3OS(=O)(=O)O)C2)c1
InChIInChI=1S/C19H23NO9S2/c21-30(22,23)28-18-8-3-7-17(11-18)27-14-15-5-4-10-20(12-15)13-16-6-1-2-9-19(16)29-31(24,25)26/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,21,22,23)(H,24,25,26)
InChIKeyBFMRRDNEVDNLFG-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.34
Rot. Bonds9

About [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate

[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate (PubChem CID 58737631) has the molecular formula C19H23NO9S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate
PubChem CID58737631
Molecular FormulaC19H23NO9S2
Molecular Weight473.53 g/mol
Exact Mass473.08
IUPAC Name[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(OCC2CCCN(Cc3ccccc3OS(=O)(=O)O)C2)c1
InChIInChI=1S/C19H23NO9S2/c21-30(22,23)28-18-8-3-7-17(11-18)27-14-15-5-4-10-20(12-15)13-16-6-1-2-9-19(16)29-31(24,25)26/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,21,22,23)(H,24,25,26)
InChIKeyBFMRRDNEVDNLFG-UHFFFAOYSA-N
XLogP2.34
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(3-hydroxyphenoxy)methyl]piperidin-1-yl]methyl]phenol
CID 58737652
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
3-[(3R)-1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 26412386
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95126453
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
N-[[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723842
(3R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine
CID 95889064
2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728614

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate?
The IUPAC name of [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate (CID 58737631) is [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate is O=S(=O)(O)Oc1cccc(OCC2CCCN(Cc3ccccc3OS(=O)(=O)O)C2)c1.
What is the InChIKey of [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate?
The InChIKey is BFMRRDNEVDNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO9S2/c21-30(22,23)28-18-8-3-7-17(11-18)27-14-15-5-4-10-20(12-15)13-16-6-1-2-9-19(16)29-31(24,25)26/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,21,22,23)(H,24,25,26).
What are the key properties of [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate?
[2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate has a molecular weight of 473.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(3-sulfooxyphenoxy)methyl]piperidin-1-yl]methyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 58737631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).