methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate

C16H22O7S — CID 11428310

IUPACmethyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
SMILESCCOC(OCC)[C@@H]1O[C@@]1(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O7S/c1-5-21-14(22-6-2)13-16(23-13,15(17)20-4)24(18,19)12-9-7-11(3)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,16+/m0/s1
InChIKeyRRXAEAJFUIBBGQ-XJKSGUPXSA-N
MW358.41 g/mol
LogP1.44
Rot. Bonds8

About methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate

methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate (PubChem CID 11428310) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
PubChem CID11428310
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Namemethyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
SMILESCCOC(OCC)[C@@H]1O[C@@]1(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O7S/c1-5-21-14(22-6-2)13-16(23-13,15(17)20-4)24(18,19)12-9-7-11(3)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,16+/m0/s1
InChIKeyRRXAEAJFUIBBGQ-XJKSGUPXSA-N
XLogP1.44
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane
CID 102357053
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
CID 593175
[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate
CID 11410367
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147
methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 150761246
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 132575909

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate (CID 11428310) is methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate is CCOC(OCC)[C@@H]1O[C@@]1(C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate?
The InChIKey is RRXAEAJFUIBBGQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22O7S/c1-5-21-14(22-6-2)13-16(23-13,15(17)20-4)24(18,19)12-9-7-11(3)8-10-12/h7-10,13-14H,5-6H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate?
methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate is sourced from PubChem (CID 11428310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).