dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide

C20H20O7S — CID 159295328

IUPACdimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide
SMILESC=CCc1c(Oc2ccc(C)cc2)cc(C(=O)OC)cc1C(=O)OC.O=S=O
InChIInChI=1S/C20H20O5.O2S/c1-5-6-16-17(20(22)24-4)11-14(19(21)23-3)12-18(16)25-15-9-7-13(2)8-10-15;1-3-2/h5,7-12H,1,6H2,2-4H3;
InChIKeyLAQIDJFDGCUSLX-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.42
Rot. Bonds6

About dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide

dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide (PubChem CID 159295328) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide.

Molecular Properties

Compound Namedimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide
PubChem CID159295328
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Namedimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide
SMILESC=CCc1c(Oc2ccc(C)cc2)cc(C(=O)OC)cc1C(=O)OC.O=S=O
InChIInChI=1S/C20H20O5.O2S/c1-5-6-16-17(20(22)24-4)11-14(19(21)23-3)12-18(16)25-15-9-7-13(2)8-10-15;1-3-2/h5,7-12H,1,6H2,2-4H3;
InChIKeyLAQIDJFDGCUSLX-UHFFFAOYSA-N
XLogP3.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-bis(methoxymethoxy)-4-prop-2-enylbenzoate
CID 59560396
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
N-[4-(4-methyl-2-prop-2-enylphenoxy)phenyl]acetamide
CID 54371897
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide?
The IUPAC name of dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide (CID 159295328) is dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide.
What is the SMILES notation for dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide?
The canonical SMILES for dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide is C=CCc1c(Oc2ccc(C)cc2)cc(C(=O)OC)cc1C(=O)OC.O=S=O.
What is the InChIKey of dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide?
The InChIKey is LAQIDJFDGCUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5.O2S/c1-5-6-16-17(20(22)24-4)11-14(19(21)23-3)12-18(16)25-15-9-7-13(2)8-10-15;1-3-2/h5,7-12H,1,6H2,2-4H3;.
What are the key properties of dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide?
dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide has a molecular weight of 404.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methylphenoxy)-4-prop-2-enylbenzene-1,3-dicarboxylate;sulfur dioxide is sourced from PubChem (CID 159295328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).