methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate

C18H18O6S2 — CID 11058334

IUPACmethyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c1-24-17(19)13-8-14-18(25(20,21)15-9-4-2-5-10-15)26(22,23)16-11-6-3-7-12-16/h2-13,18H,14H2,1H3/b13-8+
InChIKeyBGPKEIDODXNRPJ-MDWZMJQESA-N
MW394.47 g/mol
LogP2.38
Rot. Bonds7

About methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate

methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate (PubChem CID 11058334) has the molecular formula C18H18O6S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
PubChem CID11058334
Molecular FormulaC18H18O6S2
Molecular Weight394.47 g/mol
Exact Mass394.05
IUPAC Namemethyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c1-24-17(19)13-8-14-18(25(20,21)15-9-4-2-5-10-15)26(22,23)16-11-6-3-7-12-16/h2-13,18H,14H2,1H3/b13-8+
InChIKeyBGPKEIDODXNRPJ-MDWZMJQESA-N
XLogP2.38
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
1,2-Bis(phenylsulfinyl)ethane Palladium(II) Diacetate
CID 11562441
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
Methyl (2E)-3-(phenylsulfonyl)-2-propenoate
CID 5371447
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate
CID 135043138
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate?
The IUPAC name of methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate (CID 11058334) is methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate is COC(=O)/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate?
The InChIKey is BGPKEIDODXNRPJ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18O6S2/c1-24-17(19)13-8-14-18(25(20,21)15-9-4-2-5-10-15)26(22,23)16-11-6-3-7-12-16/h2-13,18H,14H2,1H3/b13-8+.
What are the key properties of methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate?
methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate is sourced from PubChem (CID 11058334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).