(2-benzyl-3-hydroxypropyl) methanesulfonate

C11H16O4S — CID 22447796

IUPAC(2-benzyl-3-hydroxypropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(CO)Cc1ccccc1
InChIInChI=1S/C11H16O4S/c1-16(13,14)15-9-11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyIKHHZXWGTHPMIX-UHFFFAOYSA-N
MW244.31 g/mol
LogP0.81
Rot. Bonds6

About (2-benzyl-3-hydroxypropyl) methanesulfonate

(2-benzyl-3-hydroxypropyl) methanesulfonate (PubChem CID 22447796) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is (2-benzyl-3-hydroxypropyl) methanesulfonate.

Molecular Properties

Compound Name(2-benzyl-3-hydroxypropyl) methanesulfonate
PubChem CID22447796
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name(2-benzyl-3-hydroxypropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(CO)Cc1ccccc1
InChIInChI=1S/C11H16O4S/c1-16(13,14)15-9-11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyIKHHZXWGTHPMIX-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-benzyl-3-hydroxypropyl) 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

[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate
CID 88753459
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
2-[(4-methylphenyl)methyl]-3-phenylmethoxypropan-1-ol
CID 102940890
[(2R)-2-benzyl-3-hydroxypropyl] N-phenylcarbamate
CID 11055239
[(2S)-2-benzyl-3-hydroxypropyl] N-phenylcarbamate
CID 10979000
3,4-diphenylbutyl methanesulfonate
CID 10063639
(2R)-2-tert-butylsulfonyl-3-phenylpropan-1-ol
CID 102426580
benzyl methanesulfonate;formaldehyde
CID 175233269
methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
CID 96999453
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3-hydroxypropyl) methanesulfonate?
The IUPAC name of (2-benzyl-3-hydroxypropyl) methanesulfonate (CID 22447796) is (2-benzyl-3-hydroxypropyl) methanesulfonate.
What is the SMILES notation for (2-benzyl-3-hydroxypropyl) methanesulfonate?
The canonical SMILES for (2-benzyl-3-hydroxypropyl) methanesulfonate is CS(=O)(=O)OCC(CO)Cc1ccccc1.
What is the InChIKey of (2-benzyl-3-hydroxypropyl) methanesulfonate?
The InChIKey is IKHHZXWGTHPMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-16(13,14)15-9-11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of (2-benzyl-3-hydroxypropyl) methanesulfonate?
(2-benzyl-3-hydroxypropyl) methanesulfonate has a molecular weight of 244.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3-hydroxypropyl) methanesulfonate is sourced from PubChem (CID 22447796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).