methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate

C23H26O8S2 — CID 59053031

IUPACmethyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
SMILESCOC(=O)/C=C(/CC/C=C(\C)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O8S2/c1-17-8-12-21(13-9-17)32(25,26)30-19(3)6-5-7-20(16-23(24)29-4)31-33(27,28)22-14-10-18(2)11-15-22/h6,8-16H,5,7H2,1-4H3/b19-6+,20-16-
InChIKeyMWGSFJFKMDGDEK-BFLAKMLJSA-N
MW494.59 g/mol
LogP4.16
Rot. Bonds10

About methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate

methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate (PubChem CID 59053031) has the molecular formula C23H26O8S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
PubChem CID59053031
Molecular FormulaC23H26O8S2
Molecular Weight494.59 g/mol
Exact Mass494.11
IUPAC Namemethyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
SMILESCOC(=O)/C=C(/CC/C=C(\C)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26O8S2/c1-17-8-12-21(13-9-17)32(25,26)30-19(3)6-5-7-20(16-23(24)29-4)31-33(27,28)22-14-10-18(2)11-15-22/h6,8-16H,5,7H2,1-4H3/b19-6+,20-16-
InChIKeyMWGSFJFKMDGDEK-BFLAKMLJSA-N
XLogP4.16
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
6-Methyl-2-oxo-2H-pyran-4-yl 4-methylbenzene-1-sulfonate
CID 15947422
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
ethyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548054
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
2-Acetyl-1,3-ditosyl glycerol
CID 15411251
Ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 54577854
(Z)-methyl 3-cyclopropyl-2-methyl-3-(tosyloxy)acrylate
CID 90357410

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate?
The IUPAC name of methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate (CID 59053031) is methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate?
The canonical SMILES for methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate is COC(=O)/C=C(/CC/C=C(\C)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate?
The InChIKey is MWGSFJFKMDGDEK-BFLAKMLJSA-N. The full InChI is InChI=1S/C23H26O8S2/c1-17-8-12-21(13-9-17)32(25,26)30-19(3)6-5-7-20(16-23(24)29-4)31-33(27,28)22-14-10-18(2)11-15-22/h6,8-16H,5,7H2,1-4H3/b19-6+,20-16-.
What are the key properties of methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate?
methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate has a molecular weight of 494.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate is sourced from PubChem (CID 59053031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).