(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol

C14H16O4S — CID 10826600

IUPAC(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1C=C
InChIInChI=1S/C14H16O4S/c1-4-12(15)14(13(5-2)18-14)19(16,17)11-8-6-10(3)7-9-11/h4-9,12-13,15H,1-2H2,3H3/t12-,13+,14+/m1/s1
InChIKeyVPFGMGYSGJRZKO-RDBSUJKOSA-N
MW280.35 g/mol
LogP1.60
Rot. Bonds5

About (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol

(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol (PubChem CID 10826600) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol
PubChem CID10826600
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1C=C
InChIInChI=1S/C14H16O4S/c1-4-12(15)14(13(5-2)18-14)19(16,17)11-8-6-10(3)7-9-11/h4-9,12-13,15H,1-2H2,3H3/t12-,13+,14+/m1/s1
InChIKeyVPFGMGYSGJRZKO-RDBSUJKOSA-N
XLogP1.60
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
Oxiranemethanol, 4-methylbenzenesulfonate, (2S)-
CID 77520815
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
1,2-Propanediol, 3-(2-propen-1-yloxy)-, mono(4-methylbenzenesulfonate)
CID 3034921
[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methanol
CID 11184049
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
Rel-((2S,3S)-3-(4-(methylsulfonyl)phenyl)oxiran-2-yl)methanol
CID 10513543
Tosylglycerol
CID 20535709
1-Tosyltetraethylene glycol
CID 21244009

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol (CID 10826600) is (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol is C=C[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1C=C.
What is the InChIKey of (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol?
The InChIKey is VPFGMGYSGJRZKO-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H16O4S/c1-4-12(15)14(13(5-2)18-14)19(16,17)11-8-6-10(3)7-9-11/h4-9,12-13,15H,1-2H2,3H3/t12-,13+,14+/m1/s1.
What are the key properties of (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol?
(1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol has a molecular weight of 280.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 10826600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).