[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate

C13H18O5S — CID 87381378

IUPAC[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](COCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C13H18O5S/c1-19(14,15)18-9-12(13-10-17-13)8-16-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOWEPHDKZHSZNET-QWHCGFSZSA-N
MW286.35 g/mol
LogP1.19
Rot. Bonds8

About [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate

[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate (PubChem CID 87381378) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
PubChem CID87381378
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](COCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C13H18O5S/c1-19(14,15)18-9-12(13-10-17-13)8-16-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOWEPHDKZHSZNET-QWHCGFSZSA-N
XLogP1.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] 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

2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane
CID 143335051
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
CID 59283270
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
benzyl methanesulfonate;formaldehyde
CID 175233269
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
CID 101148234
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate (CID 87381378) is [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate is CS(=O)(=O)OC[C@H](COCc1ccccc1)[C@H]1CO1.
What is the InChIKey of [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate?
The InChIKey is OWEPHDKZHSZNET-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18O5S/c1-19(14,15)18-9-12(13-10-17-13)8-16-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate?
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate is sourced from PubChem (CID 87381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).