diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane

C20H27O7PS — CID 174842450

IUPACdiethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
SMILESCCOC(=O)c1ccccc1C(=O)OCC.CP.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H14O4.C7H8O3S.CH5P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-6-4-2-3-5-7(6)11(8,9)10;1-2/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyJBELFGXXVFADLU-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.77
Rot. Bonds5

About diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane

diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane (PubChem CID 174842450) has the molecular formula C20H27O7PS and a molecular weight of 442.47 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
PubChem CID174842450
Molecular FormulaC20H27O7PS
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Namediethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
SMILESCCOC(=O)c1ccccc1C(=O)OCC.CP.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H14O4.C7H8O3S.CH5P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-6-4-2-3-5-7(6)11(8,9)10;1-2/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyJBELFGXXVFADLU-UHFFFAOYSA-N
XLogP3.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzenesulfonic acid
CID 6925
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;2-methylpropylphosphane
CID 174880191
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
diethyl benzene-1,2-dicarboxylate;(4-methylphenyl)phosphane
CID 174586707
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane (CID 174842450) is diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane is CCOC(=O)c1ccccc1C(=O)OCC.CP.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane?
The InChIKey is JBELFGXXVFADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C7H8O3S.CH5P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-6-4-2-3-5-7(6)11(8,9)10;1-2/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10);2H2,1H3.
What are the key properties of diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane?
diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane has a molecular weight of 442.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane is sourced from PubChem (CID 174842450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).