dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate

C21H26O7S — CID 177391533

IUPACdimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C(\C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O7S/c1-13-7-9-15(10-8-13)29(25)16(17(22)28-20(2,3)4)11-14-12-21(14,18(23)26-5)19(24)27-6/h7-11,14H,12H2,1-6H3/b16-11+
InChIKeyAFNXROTUULIHRE-LFIBNONCSA-N
MW422.50 g/mol
LogP2.68
Rot. Bonds6

About dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 177391533) has the molecular formula C21H26O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID177391533
Molecular FormulaC21H26O7S
Molecular Weight422.50 g/mol
Exact Mass422.14
IUPAC Namedimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C(\C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O7S/c1-13-7-9-15(10-8-13)29(25)16(17(22)28-20(2,3)4)11-14-12-21(14,18(23)26-5)19(24)27-6/h7-11,14H,12H2,1-6H3/b16-11+
InChIKeyAFNXROTUULIHRE-LFIBNONCSA-N
XLogP2.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 177391533) is dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1/C=C(\C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is AFNXROTUULIHRE-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26O7S/c1-13-7-9-15(10-8-13)29(25)16(17(22)28-20(2,3)4)11-14-12-21(14,18(23)26-5)19(24)27-6/h7-11,14H,12H2,1-6H3/b16-11+.
What are the key properties of dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 422.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 177391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).