[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol

C10H12O4S — CID 10513543

IUPAC[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@@H]2O[C@H]2CO)cc1
InChIInChI=1S/C10H12O4S/c1-15(12,13)8-4-2-7(3-5-8)10-9(6-11)14-10/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1
InChIKeyHAKMAPQOYKGHAY-UWVGGRQHSA-N
MW228.27 g/mol
LogP0.52
Rot. Bonds3

About [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol

[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol (PubChem CID 10513543) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol
PubChem CID10513543
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@@H]2O[C@H]2CO)cc1
InChIInChI=1S/C10H12O4S/c1-15(12,13)8-4-2-7(3-5-8)10-9(6-11)14-10/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1
InChIKeyHAKMAPQOYKGHAY-UWVGGRQHSA-N
XLogP0.52
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol (CID 10513543) is [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol is CS(=O)(=O)c1ccc([C@@H]2O[C@H]2CO)cc1.
What is the InChIKey of [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol?
The InChIKey is HAKMAPQOYKGHAY-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H12O4S/c1-15(12,13)8-4-2-7(3-5-8)10-9(6-11)14-10/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol?
[(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol has a molecular weight of 228.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-methylsulfonylphenyl)oxiran-2-yl]methanol is sourced from PubChem (CID 10513543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).