2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol

C13H19ClO4S — CID 79450052

IUPAC2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
SMILESCCS(=O)(=O)CCC(CO)(CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO4S/c1-2-19(17,18)8-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6,15-16H,2,7-10H2,1H3
InChIKeyPUNHYNLCCBQPHO-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.39
Rot. Bonds7

About 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol

2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol (PubChem CID 79450052) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
PubChem CID79450052
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
SMILESCCS(=O)(=O)CCC(CO)(CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO4S/c1-2-19(17,18)8-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6,15-16H,2,7-10H2,1H3
InChIKeyPUNHYNLCCBQPHO-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
CID 106734821
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
CID 106734816
2-(4-chlorophenyl)-2-(methoxymethyl)propane-1,3-diol
CID 103985263
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450489
1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 79453553
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
(2R)-5-(4-chlorophenyl)-5-ethyl-2-methylheptan-1-ol;methanamine
CID 142145954

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol?
The IUPAC name of 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol (CID 79450052) is 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol is CCS(=O)(=O)CCC(CO)(CO)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol?
The InChIKey is PUNHYNLCCBQPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-2-19(17,18)8-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6,15-16H,2,7-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol?
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol has a molecular weight of 306.81 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol is sourced from PubChem (CID 79450052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).