dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

C17H20O6S — CID 10338081

IUPACdimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@@]1(S(=O)(=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O6S/c1-5-10-16(11-17(16,14(18)22-3)15(19)23-4)24(20,21)13-8-6-12(2)7-9-13/h5-10H,11H2,1-4H3/b10-5+/t16-/m1/s1
InChIKeySDKMXTVOKRPGKK-ZWIJEDICSA-N
MW352.41 g/mol
LogP1.82
Rot. Bonds5

About dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 10338081) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID10338081
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Namedimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@@]1(S(=O)(=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O6S/c1-5-10-16(11-17(16,14(18)22-3)15(19)23-4)24(20,21)13-8-6-12(2)7-9-13/h5-10H,11H2,1-4H3/b10-5+/t16-/m1/s1
InChIKeySDKMXTVOKRPGKK-ZWIJEDICSA-N
XLogP1.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 24866239
Cyclopropanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 86444
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
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-but-3-ynylpropanedioate
CID 11360884
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
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
ethyl (1R,2R,3S)-2-(4-methylphenyl)sulfonyl-3-propylcyclopropane-1-carboxylate
CID 12170682

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 10338081) is dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is C/C=C/[C@@]1(S(=O)(=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is SDKMXTVOKRPGKK-ZWIJEDICSA-N. The full InChI is InChI=1S/C17H20O6S/c1-5-10-16(11-17(16,14(18)22-3)15(19)23-4)24(20,21)13-8-6-12(2)7-9-13/h5-10H,11H2,1-4H3/b10-5+/t16-/m1/s1.
What are the key properties of dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10338081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).