(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)

C41H34O4S2 — CID 172681484

IUPAC(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
SMILESC/C(=C/C(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(5(8)9)2-4(6)7/h2*1-15H;2H,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2/b;;3-2-
InChIKeyALPLRVHVLISTOQ-ZDEJHZIXSA-L
MW654.85 g/mol
LogP7.00
Rot. Bonds8

About (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)

(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium) (PubChem CID 172681484) has the molecular formula C41H34O4S2 and a molecular weight of 654.85 g/mol. Its IUPAC name is (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Name(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
PubChem CID172681484
Molecular FormulaC41H34O4S2
Molecular Weight654.85 g/mol
Exact Mass654.19
IUPAC Name(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
SMILESC/C(=C/C(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(5(8)9)2-4(6)7/h2*1-15H;2H,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2/b;;3-2-
InChIKeyALPLRVHVLISTOQ-ZDEJHZIXSA-L
XLogP7.00
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
3-phenylbut-2-enoate
CID 6995278
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
potassium;hydrogen carbonate;toluene
CID 174871430
6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium
CID 162117852

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)?
The IUPAC name of (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium) (CID 172681484) is (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium).
What is the SMILES notation for (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)?
The canonical SMILES for (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium) is C/C(=C/C(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)?
The InChIKey is ALPLRVHVLISTOQ-ZDEJHZIXSA-L. The full InChI is InChI=1S/2C18H15S.C5H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(5(8)9)2-4(6)7/h2*1-15H;2H,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2/b;;3-2-.
What are the key properties of (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)?
(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium) has a molecular weight of 654.85 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 172681484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).