3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol

C11H15ClO4S — CID 71862692

IUPAC3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol
SMILESO=S(=O)(CCc1ccccc1Cl)CC(O)CO
InChIInChI=1S/C11H15ClO4S/c12-11-4-2-1-3-9(11)5-6-17(15,16)8-10(14)7-13/h1-4,10,13-14H,5-8H2
InChIKeyHTNRJIRQJRMZDJ-UHFFFAOYSA-N
MW278.76 g/mol
LogP0.65
Rot. Bonds6

About 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol

3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol (PubChem CID 71862692) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol
PubChem CID71862692
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol
SMILESO=S(=O)(CCc1ccccc1Cl)CC(O)CO
InChIInChI=1S/C11H15ClO4S/c12-11-4-2-1-3-9(11)5-6-17(15,16)8-10(14)7-13/h1-4,10,13-14H,5-8H2
InChIKeyHTNRJIRQJRMZDJ-UHFFFAOYSA-N
XLogP0.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol?
The IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol (CID 71862692) is 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol is O=S(=O)(CCc1ccccc1Cl)CC(O)CO.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol?
The InChIKey is HTNRJIRQJRMZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c12-11-4-2-1-3-9(11)5-6-17(15,16)8-10(14)7-13/h1-4,10,13-14H,5-8H2.
What are the key properties of 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol?
3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol has a molecular weight of 278.76 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethylsulfonyl]propane-1,2-diol is sourced from PubChem (CID 71862692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).