(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane

C17H18O4S — CID 14385190

IUPAC(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
SMILESC[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C17H18O4S/c1-17(22(18,19)15-10-6-3-7-11-15)16(21-17)13-20-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyVMYHJHFRKNLMHH-IAGOWNOFSA-N
MW318.39 g/mol
LogP2.79
Rot. Bonds6

About (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane (PubChem CID 14385190) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
PubChem CID14385190
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
SMILESC[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C17H18O4S/c1-17(22(18,19)15-10-6-3-7-11-15)16(21-17)13-20-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyVMYHJHFRKNLMHH-IAGOWNOFSA-N
XLogP2.79
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
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Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
(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
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane (CID 14385190) is (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane is C[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane?
The InChIKey is VMYHJHFRKNLMHH-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18O4S/c1-17(22(18,19)15-10-6-3-7-11-15)16(21-17)13-20-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane has a molecular weight of 318.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 14385190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).