1-(4-methylphenyl)sulfonylethane-1,2-diol

C9H12O4S — CID 139266887

IUPAC1-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)C(O)CO)cc1
InChIInChI=1S/C9H12O4S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyZCLDVLWDELMPTE-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.08
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylethane-1,2-diol

1-(4-methylphenyl)sulfonylethane-1,2-diol (PubChem CID 139266887) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylethane-1,2-diol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylethane-1,2-diol
PubChem CID139266887
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name1-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)C(O)CO)cc1
InChIInChI=1S/C9H12O4S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyZCLDVLWDELMPTE-UHFFFAOYSA-N
XLogP0.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylethane-1,2-diol?
The IUPAC name of 1-(4-methylphenyl)sulfonylethane-1,2-diol (CID 139266887) is 1-(4-methylphenyl)sulfonylethane-1,2-diol.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylethane-1,2-diol?
The canonical SMILES for 1-(4-methylphenyl)sulfonylethane-1,2-diol is Cc1ccc(S(=O)(=O)C(O)CO)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylethane-1,2-diol?
The InChIKey is ZCLDVLWDELMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9-11H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylethane-1,2-diol?
1-(4-methylphenyl)sulfonylethane-1,2-diol has a molecular weight of 216.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylethane-1,2-diol is sourced from PubChem (CID 139266887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).