dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate

C17H20O6S — CID 10043587

IUPACdimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
SMILESCCC(=O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9H,5,10H2,1-4H3/t17-,24-/m0/s1
InChIKeyITFQNKXRNMJGAE-XDHUDOTRSA-N
MW352.41 g/mol
LogP1.56
Rot. Bonds6

About dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate

dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate (PubChem CID 10043587) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
PubChem CID10043587
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Namedimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
SMILESCCC(=O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9H,5,10H2,1-4H3/t17-,24-/m0/s1
InChIKeyITFQNKXRNMJGAE-XDHUDOTRSA-N
XLogP1.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.56
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

trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 134916306
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135061431
Dimethyl-2-[4-(methylthio)phenyl]cyclopropane-1,1-dicarboxylate
CID 166175090
methyl 6-[(R)-(4-methylphenyl)sulfinyl]-3,5-dioxohexanoate
CID 10803877
Methyl 2-acetyl-3-(4-methylsulfonylphenyl)-4-oxohexanoate
CID 54303831
Ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 56650579
Methyl 6-(4-methylphenyl)sulfinyl-3,5-dioxohexanoate
CID 57034373
Methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate
CID 129197990
Diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 141352325
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-3,5-dioxohexanoate
CID 145819188
Dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 5252416
diethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
CID 9999822

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate (CID 10043587) is dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate is CCC(=O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate?
The InChIKey is ITFQNKXRNMJGAE-XDHUDOTRSA-N. The full InChI is InChI=1S/C17H20O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9H,5,10H2,1-4H3/t17-,24-/m0/s1.
What are the key properties of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate?
dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10043587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).