[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate

C15H16O5S — CID 23290257

IUPAC[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H16O5S/c1-21(17,18)19-11-15(16)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3
InChIKeyVRJHLUCACPSAIV-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.49
Rot. Bonds6

About [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate

[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate (PubChem CID 23290257) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
PubChem CID23290257
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H16O5S/c1-21(17,18)19-11-15(16)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3
InChIKeyVRJHLUCACPSAIV-UHFFFAOYSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate 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

[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636
(1S)-2-amino-1-(4-phenoxyphenyl)ethanol
CID 39247565
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
2-[2-(dimethylamino)ethoxy]-1-(4-phenoxyphenyl)ethanol
CID 3076594
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate
CID 142664065
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
2-(4-fluorophenyl)-1-(4-phenoxyphenyl)ethanol
CID 142628862

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate?
The IUPAC name of [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate (CID 23290257) is [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate is CS(=O)(=O)OCC(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate?
The InChIKey is VRJHLUCACPSAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-21(17,18)19-11-15(16)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3.
What are the key properties of [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate?
[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate has a molecular weight of 308.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate is sourced from PubChem (CID 23290257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).