dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate

C24H28O6S2 — CID 5252416

IUPACdimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(C)C)C1(S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O6S2/c1-15(2)20-23(21(25)29-5,22(26)30-6)24(20,31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20H,1-6H3
InChIKeyLIBYIISDJMXLFZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.53
Rot. Bonds7

About dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate

dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate (PubChem CID 5252416) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
PubChem CID5252416
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Namedimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(C)C)C1(S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O6S2/c1-15(2)20-23(21(25)29-5,22(26)30-6)24(20,31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20H,1-6H3
InChIKeyLIBYIISDJMXLFZ-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135061431
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 135061628
dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate
CID 135062726
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate (CID 5252416) is dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(C(C)C)C1(S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The InChIKey is LIBYIISDJMXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S2/c1-15(2)20-23(21(25)29-5,22(26)30-6)24(20,31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20H,1-6H3.
What are the key properties of dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate has a molecular weight of 476.62 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 5252416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).