2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol

C12H18O4S — CID 83926331

IUPAC2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
SMILESCS(=O)(=O)c1ccc(CCC(CO)CO)cc1
InChIInChI=1S/C12H18O4S/c1-17(15,16)12-6-4-10(5-7-12)2-3-11(8-13)9-14/h4-7,11,13-14H,2-3,8-9H2,1H3
InChIKeyCAJSSUOSFHJHCZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.62
Rot. Bonds6

About 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol

2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol (PubChem CID 83926331) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
PubChem CID83926331
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
SMILESCS(=O)(=O)c1ccc(CCC(CO)CO)cc1
InChIInChI=1S/C12H18O4S/c1-17(15,16)12-6-4-10(5-7-12)2-3-11(8-13)9-14/h4-7,11,13-14H,2-3,8-9H2,1H3
InChIKeyCAJSSUOSFHJHCZ-UHFFFAOYSA-N
XLogP0.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylphenyl)hexane-3,4-diol
CID 83926391
3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid
CID 174954090
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
1-ethyl-4-methylsulfonylbenzene
CID 143759723
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
CID 98018337
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol (CID 83926331) is 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol is CS(=O)(=O)c1ccc(CCC(CO)CO)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol?
The InChIKey is CAJSSUOSFHJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-17(15,16)12-6-4-10(5-7-12)2-3-11(8-13)9-14/h4-7,11,13-14H,2-3,8-9H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol?
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol has a molecular weight of 258.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 83926331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).