(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate

C11H14O5S — CID 174250486

IUPAC(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C=O)COCc1ccccc1
InChIInChI=1S/C11H14O5S/c1-17(13,14)16-11(7-12)9-15-8-10-5-3-2-4-6-10/h2-7,11H,8-9H2,1H3
InChIKeyKBGAJKJONWJZHY-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.75
Rot. Bonds7

About (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate

(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate (PubChem CID 174250486) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
PubChem CID174250486
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C=O)COCc1ccccc1
InChIInChI=1S/C11H14O5S/c1-17(13,14)16-11(7-12)9-15-8-10-5-3-2-4-6-10/h2-7,11H,8-9H2,1H3
InChIKeyKBGAJKJONWJZHY-UHFFFAOYSA-N
XLogP0.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-oxo-3-phenylmethoxypropan-2-yl) 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

(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal
CID 10857375
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
CID 10449166
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
CID 101148234
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate?
The IUPAC name of (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate (CID 174250486) is (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate.
What is the SMILES notation for (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate?
The canonical SMILES for (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate is CS(=O)(=O)OC(C=O)COCc1ccccc1.
What is the InChIKey of (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate?
The InChIKey is KBGAJKJONWJZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-17(13,14)16-11(7-12)9-15-8-10-5-3-2-4-6-10/h2-7,11H,8-9H2,1H3.
What are the key properties of (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate?
(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate has a molecular weight of 258.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate is sourced from PubChem (CID 174250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).