dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate

C15H18O7S — CID 71512434

IUPACdimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
SMILESC=C(CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O7S/c1-10-5-7-12(8-6-10)23(18,19)22-13(15(17)21-4)9-11(2)14(16)20-3/h5-8,13H,2,9H2,1,3-4H3
InChIKeyVLPRPNGMZFSNCN-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.36
Rot. Bonds7

About dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate

dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate (PubChem CID 71512434) has the molecular formula C15H18O7S and a molecular weight of 342.37 g/mol. Its IUPAC name is dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
PubChem CID71512434
Molecular FormulaC15H18O7S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Namedimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
SMILESC=C(CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O7S/c1-10-5-7-12(8-6-10)23(18,19)22-13(15(17)21-4)9-11(2)14(16)20-3/h5-8,13H,2,9H2,1,3-4H3
InChIKeyVLPRPNGMZFSNCN-UHFFFAOYSA-N
XLogP1.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate?
The IUPAC name of dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate (CID 71512434) is dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate.
What is the SMILES notation for dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate?
The canonical SMILES for dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate is C=C(CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate?
The InChIKey is VLPRPNGMZFSNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7S/c1-10-5-7-12(8-6-10)23(18,19)22-13(15(17)21-4)9-11(2)14(16)20-3/h5-8,13H,2,9H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate?
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate has a molecular weight of 342.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate is sourced from PubChem (CID 71512434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).