(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol

C18H18O4S — CID 10568423

IUPAC(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol
SMILESC=C[C@@H]1O[C@@]1([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O4S/c1-3-16-18(22-16,17(19)14-7-5-4-6-8-14)23(20,21)15-11-9-13(2)10-12-15/h3-12,16-17,19H,1H2,2H3/t16-,17+,18+/m0/s1
InChIKeyVTYFQTPMZQEXKP-RCCFBDPRSA-N
MW330.41 g/mol
LogP2.78
Rot. Bonds5

About (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol

(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol (PubChem CID 10568423) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol
PubChem CID10568423
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol
SMILESC=C[C@@H]1O[C@@]1([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O4S/c1-3-16-18(22-16,17(19)14-7-5-4-6-8-14)23(20,21)15-11-9-13(2)10-12-15/h3-12,16-17,19H,1H2,2H3/t16-,17+,18+/m0/s1
InChIKeyVTYFQTPMZQEXKP-RCCFBDPRSA-N
XLogP2.78
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.78
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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(1R,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56659315
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669659
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(1S,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669660
(1S,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56673169
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol?
The IUPAC name of (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol (CID 10568423) is (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol is C=C[C@@H]1O[C@@]1([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol?
The InChIKey is VTYFQTPMZQEXKP-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-16-18(22-16,17(19)14-7-5-4-6-8-14)23(20,21)15-11-9-13(2)10-12-15/h3-12,16-17,19H,1H2,2H3/t16-,17+,18+/m0/s1.
What are the key properties of (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol?
(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol has a molecular weight of 330.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol is sourced from PubChem (CID 10568423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).