methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate

C20H20O6S — CID 24939592

IUPACmethyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[C@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20O6S/c1-14-7-10-16(11-8-14)27(22,23)25-13-18-20(26-18)17-6-4-3-5-15(17)9-12-19(21)24-2/h3-12,18,20H,13H2,1-2H3/b12-9+/t18-,20+/m0/s1
InChIKeyZXDMZBLPACGKBY-CQOFWLJFSA-N
MW388.44 g/mol
LogP3.03
Rot. Bonds7

About methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate (PubChem CID 24939592) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate
PubChem CID24939592
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Namemethyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[C@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20O6S/c1-14-7-10-16(11-8-14)27(22,23)25-13-18-20(26-18)17-6-4-3-5-15(17)9-12-19(21)24-2/h3-12,18,20H,13H2,1-2H3/b12-9+/t18-,20+/m0/s1
InChIKeyZXDMZBLPACGKBY-CQOFWLJFSA-N
XLogP3.03
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2R,3aS,4S,6R,7R,7aS)-7-hydroxy-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 4-methylbenzenesulfonate
CID 88909621
methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate
CID 101098130
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate (CID 24939592) is methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1[C@H]1O[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate?
The InChIKey is ZXDMZBLPACGKBY-CQOFWLJFSA-N. The full InChI is InChI=1S/C20H20O6S/c1-14-7-10-16(11-8-14)27(22,23)25-13-18-20(26-18)17-6-4-3-5-15(17)9-12-19(21)24-2/h3-12,18,20H,13H2,1-2H3/b12-9+/t18-,20+/m0/s1.
What are the key properties of methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate has a molecular weight of 388.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(2R,3S)-3-[(4-methylphenyl)sulfonyloxymethyl]oxiran-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 24939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).