[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate

C14H20O8S — CID 101148234

IUPAC[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](COCc1ccccc1)[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20O8S/c1-23(18,19)22-10(13-11(15)12(16)14(17)21-13)8-20-7-9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11+,12-,13+,14?/m0/s1
InChIKeyZKWRRGSFSNCXRZ-IZXDZPFWSA-N
MW348.37 g/mol
LogP-1.01
Rot. Bonds7

About [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate

[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate (PubChem CID 101148234) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
PubChem CID101148234
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](COCc1ccccc1)[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20O8S/c1-23(18,19)22-10(13-11(15)12(16)14(17)21-13)8-20-7-9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11+,12-,13+,14?/m0/s1
InChIKeyZKWRRGSFSNCXRZ-IZXDZPFWSA-N
XLogP-1.01
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate with MolForge

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Related Compounds

(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 101076927
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378
(3S,5R)-4-azido-5-(1-hydroxy-2-phenylmethoxyethyl)oxolane-2,3-diol
CID 58971944
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate (CID 101148234) is [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate is CS(=O)(=O)O[C@@H](COCc1ccccc1)[C@H]1OC(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate?
The InChIKey is ZKWRRGSFSNCXRZ-IZXDZPFWSA-N. The full InChI is InChI=1S/C14H20O8S/c1-23(18,19)22-10(13-11(15)12(16)14(17)21-13)8-20-7-9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11+,12-,13+,14?/m0/s1.
What are the key properties of [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate?
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate has a molecular weight of 348.37 g/mol, XLogP of -1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 101148234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).