diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate

C20H24O5S — CID 102062767

IUPACdiethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(S(=O)c2ccc(C)cc2)=CC=C[C@H]1C
InChIInChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)15(4)8-7-9-17(20)26(23)16-12-10-14(3)11-13-16/h7-13,15H,5-6H2,1-4H3/t15-,26?/m1/s1
InChIKeySKDASOVMMVQQAI-GJNAARLKSA-N
MW376.47 g/mol
LogP3.31
Rot. Bonds6

About diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate

diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 102062767) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID102062767
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Namediethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(S(=O)c2ccc(C)cc2)=CC=C[C@H]1C
InChIInChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)15(4)8-7-9-17(20)26(23)16-12-10-14(3)11-13-16/h7-13,15H,5-6H2,1-4H3/t15-,26?/m1/s1
InChIKeySKDASOVMMVQQAI-GJNAARLKSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
CID 11145569
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
Methyl 2,2-dimethyl-3-methoxy-4-(p-tolyl-thio)butanoate
CID 15833858
Ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate
CID 102519295
Methyl 2,2-dimethyl-3-methyloxy-(4-tolylthio)butanoate
CID 129813824
diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
CID 134879516
diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
CID 134879517
Dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
CID 134879937

Frequently Asked Questions

What is the IUPAC name of diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate (CID 102062767) is diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(S(=O)c2ccc(C)cc2)=CC=C[C@H]1C.
What is the InChIKey of diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is SKDASOVMMVQQAI-GJNAARLKSA-N. The full InChI is InChI=1S/C20H24O5S/c1-5-24-18(21)20(19(22)25-6-2)15(4)8-7-9-17(20)26(23)16-12-10-14(3)11-13-16/h7-13,15H,5-6H2,1-4H3/t15-,26?/m1/s1.
What are the key properties of diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate?
diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 102062767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).