dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate

C30H30O10S3 — CID 10652042

IUPACdimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C(CC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O10S3/c1-22(41(33,34)24-14-8-5-9-15-24)20-30(28(31)39-3,29(32)40-4)21-27(43(37,38)26-18-12-7-13-19-26)23(2)42(35,36)25-16-10-6-11-17-25/h5-19,27H,1-2,20-21H2,3-4H3
InChIKeyWEZWHTCDQGDYST-UHFFFAOYSA-N
MW646.76 g/mol
LogP3.92
Rot. Bonds13

About dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (PubChem CID 10652042) has the molecular formula C30H30O10S3 and a molecular weight of 646.76 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
PubChem CID10652042
Molecular FormulaC30H30O10S3
Molecular Weight646.76 g/mol
Exact Mass646.10
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C(CC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O10S3/c1-22(41(33,34)24-14-8-5-9-15-24)20-30(28(31)39-3,29(32)40-4)21-27(43(37,38)26-18-12-7-13-19-26)23(2)42(35,36)25-16-10-6-11-17-25/h5-19,27H,1-2,20-21H2,3-4H3
InChIKeyWEZWHTCDQGDYST-UHFFFAOYSA-N
XLogP3.92
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.76
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
CID 101451662
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
Diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
CID 102289012
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134899698
methyl (1R,5R)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900635
methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900636
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (CID 10652042) is dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is C=C(CC(CC(C(=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The InChIKey is WEZWHTCDQGDYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10S3/c1-22(41(33,34)24-14-8-5-9-15-24)20-30(28(31)39-3,29(32)40-4)21-27(43(37,38)26-18-12-7-13-19-26)23(2)42(35,36)25-16-10-6-11-17-25/h5-19,27H,1-2,20-21H2,3-4H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate has a molecular weight of 646.76 g/mol, XLogP of 3.92, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is sourced from PubChem (CID 10652042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).