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

C18H24O8S2 — CID 10002924

IUPACdimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate
SMILESCCC(OS(C)(=O)=O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O8S2/c1-6-14(26-28(5,22)23)18(27(21)13-9-7-12(2)8-10-13)11-17(18,15(19)24-3)16(20)25-4/h7-10,14H,6,11H2,1-5H3/t14?,18-,27-/m0/s1
InChIKeyPFOFJTCDVSIWBH-JCFQMYHSSA-N
MW432.52 g/mol
LogP1.33
Rot. Bonds8

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

dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate (PubChem CID 10002924) has the molecular formula C18H24O8S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate
PubChem CID10002924
Molecular FormulaC18H24O8S2
Molecular Weight432.52 g/mol
Exact Mass432.09
IUPAC Namedimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate
SMILESCCC(OS(C)(=O)=O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O8S2/c1-6-14(26-28(5,22)23)18(27(21)13-9-7-12(2)8-10-13)11-17(18,15(19)24-3)16(20)25-4/h7-10,14H,6,11H2,1-5H3/t14?,18-,27-/m0/s1
InChIKeyPFOFJTCDVSIWBH-JCFQMYHSSA-N
XLogP1.33
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 134916306
Methyl 3,5-dimethoxy-2,2-dimethyl-6-(4-methylphenyl)sulfanylhexanoate
CID 21606404
cis-methyl (1S,2S)-1,2-dihydroxy-3,3-dimethyl-2-[(1R,2R)-1,2,3-trihydroxy-3-(4-methylphenyl)sulfonylpropyl]cyclopropane-1-carboxylate
CID 53778820
Diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 141352325
diethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
CID 9999822
dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
CID 10043587
dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate
CID 10066716
Ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate
CID 11144145
dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
CID 11247670
Ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate
CID 15197466
Dimethyl 2-[1-hydroxy-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
CID 23244678

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate (CID 10002924) is dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate is CCC(OS(C)(=O)=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-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is PFOFJTCDVSIWBH-JCFQMYHSSA-N. The full InChI is InChI=1S/C18H24O8S2/c1-6-14(26-28(5,22)23)18(27(21)13-9-7-12(2)8-10-13)11-17(18,15(19)24-3)16(20)25-4/h7-10,14H,6,11H2,1-5H3/t14?,18-,27-/m0/s1.
What are the key properties of dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate?
dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 432.52 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10002924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).