methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate

C15H20O5S — CID 173087347

IUPACmethyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
SMILESCCCC/C(=C/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O5S/c1-4-5-6-13(15(16)19-3)11-20-21(17,18)14-9-7-12(2)8-10-14/h7-11H,4-6H2,1-3H3/b13-11-
InChIKeyVJSSPXHAFPYQMK-QBFSEMIESA-N
MW312.39 g/mol
LogP2.95
Rot. Bonds7

About methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate

methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate (PubChem CID 173087347) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
PubChem CID173087347
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
SMILESCCCC/C(=C/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O5S/c1-4-5-6-13(15(16)19-3)11-20-21(17,18)14-9-7-12(2)8-10-14/h7-11H,4-6H2,1-3H3/b13-11-
InChIKeyVJSSPXHAFPYQMK-QBFSEMIESA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
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methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
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(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
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[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930329
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate?
The IUPAC name of methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate (CID 173087347) is methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate.
What is the SMILES notation for methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate?
The canonical SMILES for methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate is CCCC/C(=C/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate?
The InChIKey is VJSSPXHAFPYQMK-QBFSEMIESA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-5-6-13(15(16)19-3)11-20-21(17,18)14-9-7-12(2)8-10-14/h7-11H,4-6H2,1-3H3/b13-11-.
What are the key properties of methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate?
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate has a molecular weight of 312.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate is sourced from PubChem (CID 173087347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).