[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate

C13H16N2O5S — CID 125479385

IUPAC[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)COc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)20-9-11(16)8-19-12-4-2-10(3-5-12)13-14-6-7-15-13/h2-7,11,16H,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyDXNAYJWBOUNOHC-NSHDSACASA-N
MW312.35 g/mol
LogP0.79
Rot. Bonds7

About [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate

[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate (PubChem CID 125479385) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate
PubChem CID125479385
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)COc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)20-9-11(16)8-19-12-4-2-10(3-5-12)13-14-6-7-15-13/h2-7,11,16H,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyDXNAYJWBOUNOHC-NSHDSACASA-N
XLogP0.79
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1H-imidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 56720449
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2-(4-fluorophenoxy)-N-[4-(1H-imidazol-2-yl)phenyl]acetamide
CID 110726553
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
sodium (2-hydroxy-3-phenoxypropyl) sulfate
CID 101085810
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
2-(4-bromophenyl)-1H-imidazole;hydrobromide
CID 174990772
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
CID 140847451
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate?
The IUPAC name of [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate (CID 125479385) is [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)COc1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate?
The InChIKey is DXNAYJWBOUNOHC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(17,18)20-9-11(16)8-19-12-4-2-10(3-5-12)13-14-6-7-15-13/h2-7,11,16H,8-9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate?
[(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate has a molecular weight of 312.35 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl] methanesulfonate is sourced from PubChem (CID 125479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).