methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate

C18H26O7S — CID 90369754

IUPACmethyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
SMILESCCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)O/C=C/C(=O)OC
InChIInChI=1S/C18H26O7S/c1-4-5-11-23-13-16(24-12-10-18(19)22-3)14-25-26(20,21)17-8-6-15(2)7-9-17/h6-10,12,16H,4-5,11,13-14H2,1-3H3/b12-10+/t16-/m1/s1
InChIKeyPZLDPZJJKRXHTL-YBHKSSGVSA-N
MW386.47 g/mol
LogP2.59
Rot. Bonds12

About methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate

methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate (PubChem CID 90369754) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
PubChem CID90369754
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Namemethyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
SMILESCCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)O/C=C/C(=O)OC
InChIInChI=1S/C18H26O7S/c1-4-5-11-23-13-16(24-12-10-18(19)22-3)14-25-26(20,21)17-8-6-15(2)7-9-17/h6-10,12,16H,4-5,11,13-14H2,1-3H3/b12-10+/t16-/m1/s1
InChIKeyPZLDPZJJKRXHTL-YBHKSSGVSA-N
XLogP2.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
CID 90354934
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate
CID 134983387
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate (CID 90369754) is methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate is CCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)O/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The InChIKey is PZLDPZJJKRXHTL-YBHKSSGVSA-N. The full InChI is InChI=1S/C18H26O7S/c1-4-5-11-23-13-16(24-12-10-18(19)22-3)14-25-26(20,21)17-8-6-15(2)7-9-17/h6-10,12,16H,4-5,11,13-14H2,1-3H3/b12-10+/t16-/m1/s1.
What are the key properties of methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate has a molecular weight of 386.47 g/mol, XLogP of 2.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 90369754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).