(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate

C13H20O5S — CID 54119319

IUPAC(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(COC)COc1ccccc1
InChIInChI=1S/C13H20O5S/c1-3-9-19(14,15)18-13(10-16-2)11-17-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3
InChIKeyNMNDSPGWDXMKMI-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.84
Rot. Bonds9

About (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate

(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate (PubChem CID 54119319) has the molecular formula C13H20O5S and a molecular weight of 288.36 g/mol. Its IUPAC name is (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate
PubChem CID54119319
Molecular FormulaC13H20O5S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(COC)COc1ccccc1
InChIInChI=1S/C13H20O5S/c1-3-9-19(14,15)18-13(10-16-2)11-17-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3
InChIKeyNMNDSPGWDXMKMI-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
CID 162928579
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
N-(3-phenoxypropyl)propane-1-sulfonamide
CID 61383933
2-phosphorosooxybutoxybenzene
CID 175007950
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate
CID 2896216
3-methoxy-2-phenoxypropan-1-ol
CID 154118183
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
N-(2-methoxyethyl)-N-methyl-1-phenoxybutan-2-amine
CID 143240290
3-methoxy-2-(2-phenoxyethoxy)propan-1-amine
CID 103227846
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate?
The IUPAC name of (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate (CID 54119319) is (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate.
What is the SMILES notation for (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate?
The canonical SMILES for (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate is CCCS(=O)(=O)OC(COC)COc1ccccc1.
What is the InChIKey of (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate?
The InChIKey is NMNDSPGWDXMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-3-9-19(14,15)18-13(10-16-2)11-17-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3.
What are the key properties of (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate?
(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate has a molecular weight of 288.36 g/mol, XLogP of 1.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate is sourced from PubChem (CID 54119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).