cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate

C20H17NO6S — CID 122201859

IUPACcis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO6S/c1-26-17(22)20(18(23)27-2)16(14-9-5-3-6-10-14)19(20,13-21)28(24,25)15-11-7-4-8-12-15/h3-12,16H,1-2H3/t16-,19-/m0/s1
InChIKeyXKNJDGXKIJSUNZ-LPHOPBHVSA-N
MW399.42 g/mol
LogP1.85
Rot. Bonds5

About cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate

cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 122201859) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate
PubChem CID122201859
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Namecis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO6S/c1-26-17(22)20(18(23)27-2)16(14-9-5-3-6-10-14)19(20,13-21)28(24,25)15-11-7-4-8-12-15/h3-12,16H,1-2H3/t16-,19-/m0/s1
InChIKeyXKNJDGXKIJSUNZ-LPHOPBHVSA-N
XLogP1.85
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 58591888
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 2-[1-[2-(4-fluorophenyl)sulfonylphenyl]ethyl]propanedioate
CID 69979338
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
Dimethyl 2-[2-[2-(4-fluorophenyl)sulfonylphenyl]ethyl]propanedioate
CID 69979341
Ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
CID 11511836
Diethyl 3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 91273585
methyl (1R,4Z,5S,6S)-5-(benzenesulfonyl)-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
CID 102418000

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate (CID 122201859) is cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is XKNJDGXKIJSUNZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-26-17(22)20(18(23)27-2)16(14-9-5-3-6-10-14)19(20,13-21)28(24,25)15-11-7-4-8-12-15/h3-12,16H,1-2H3/t16-,19-/m0/s1.
What are the key properties of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate?
cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 399.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 122201859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).