dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate

C29H28O6S2 — CID 135061628

IUPACdimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](/C=C/c2ccccc2)C1([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H28O6S2/c1-20-10-15-23(16-11-20)36(32)29(37(33)24-17-12-21(2)13-18-24)25(19-14-22-8-6-5-7-9-22)28(29,26(30)34-3)27(31)35-4/h5-19,25H,1-4H3/b19-14+/t25-,36+,37+/m1/s1
InChIKeyPXKGDRQOLQCSJV-XMRVRZHZSA-N
MW536.67 g/mol
LogP4.59
Rot. Bonds8

About dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate

dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 135061628) has the molecular formula C29H28O6S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
PubChem CID135061628
Molecular FormulaC29H28O6S2
Molecular Weight536.67 g/mol
Exact Mass536.13
IUPAC Namedimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](/C=C/c2ccccc2)C1([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H28O6S2/c1-20-10-15-23(16-11-20)36(32)29(37(33)24-17-12-21(2)13-18-24)25(19-14-22-8-6-5-7-9-22)28(29,26(30)34-3)27(31)35-4/h5-19,25H,1-4H3/b19-14+/t25-,36+,37+/m1/s1
InChIKeyPXKGDRQOLQCSJV-XMRVRZHZSA-N
XLogP4.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135061431
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
dimethyl (5S)-3-(4-methylphenyl)sulfonyl-4-phenyl-5-prop-1-en-2-ylcyclohex-3-ene-1,1-dicarboxylate
CID 139094588
diethyl (6R)-6-methyl-2-(4-methylphenyl)sulfinylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 102062767
Dimethyl 2,2-bis[(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 5252416
cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10028548
dimethyl (2S)-2-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 10338081
Sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652041
Dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652042

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate (CID 135061628) is dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](/C=C/c2ccccc2)C1([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is PXKGDRQOLQCSJV-XMRVRZHZSA-N. The full InChI is InChI=1S/C29H28O6S2/c1-20-10-15-23(16-11-20)36(32)29(37(33)24-17-12-21(2)13-18-24)25(19-14-22-8-6-5-7-9-22)28(29,26(30)34-3)27(31)35-4/h5-19,25H,1-4H3/b19-14+/t25-,36+,37+/m1/s1.
What are the key properties of dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 536.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135061628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).