1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol

C13H20O6S — CID 21289593

IUPAC1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol
SMILESCOCCc1ccccc1C(O)C(O)C(O)S(C)(=O)=O
InChIInChI=1S/C13H20O6S/c1-19-8-7-9-5-3-4-6-10(9)11(14)12(15)13(16)20(2,17)18/h3-6,11-16H,7-8H2,1-2H3
InChIKeyZHTXBDZYBOSCOS-UHFFFAOYSA-N
MW304.36 g/mol
LogP-0.37
Rot. Bonds7

About 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol

1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol (PubChem CID 21289593) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol
PubChem CID21289593
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol
SMILESCOCCc1ccccc1C(O)C(O)C(O)S(C)(=O)=O
InChIInChI=1S/C13H20O6S/c1-19-8-7-9-5-3-4-6-10(9)11(14)12(15)13(16)20(2,17)18/h3-6,11-16H,7-8H2,1-2H3
InChIKeyZHTXBDZYBOSCOS-UHFFFAOYSA-N
XLogP-0.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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tris[2-[2-(2-methoxyethyl)phenyl]ethyl] phosphate
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CID 170818387
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CID 171862580
1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
CID 102550150
4-[2-(1,2-dimethoxyethyl)phenyl]butanoic acid
CID 117383892
1-chloro-N-[2-(2-methoxyethyl)phenyl]methanesulfonamide
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2-methoxy-1-[2-(methoxymethyl)phenyl]ethanol
CID 79567134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol?
The IUPAC name of 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol (CID 21289593) is 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol.
What is the SMILES notation for 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol?
The canonical SMILES for 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol is COCCc1ccccc1C(O)C(O)C(O)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol?
The InChIKey is ZHTXBDZYBOSCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-19-8-7-9-5-3-4-6-10(9)11(14)12(15)13(16)20(2,17)18/h3-6,11-16H,7-8H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol?
1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol has a molecular weight of 304.36 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)phenyl]-3-methylsulfonylpropane-1,2,3-triol is sourced from PubChem (CID 21289593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).