1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol

C11H16O5S — CID 170818387

IUPAC1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol
SMILESCS(=O)(=O)Cc1ccccc1C(O)C(O)CO
InChIInChI=1S/C11H16O5S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-14H,6-7H2,1H3
InChIKeyLWJBFDISEODVNZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.38
Rot. Bonds5

About 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol

1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol (PubChem CID 170818387) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol
PubChem CID170818387
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol
SMILESCS(=O)(=O)Cc1ccccc1C(O)C(O)CO
InChIInChI=1S/C11H16O5S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-14H,6-7H2,1H3
InChIKeyLWJBFDISEODVNZ-UHFFFAOYSA-N
XLogP-0.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
CID 171862580
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
1-(2-ethenylphenyl)propane-1,2,3-triol
CID 170817426
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
2-hydroxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817732
phenyl-[2-(1,2,3-trihydroxypropyl)phenyl]methanone
CID 170818848
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol (CID 170818387) is 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol is CS(=O)(=O)Cc1ccccc1C(O)C(O)CO.
What is the InChIKey of 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol?
The InChIKey is LWJBFDISEODVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-14H,6-7H2,1H3.
What are the key properties of 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol?
1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol has a molecular weight of 260.31 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 170818387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).