2-methylbutanedioate;bis(triphenylsulfanium)

C41H36O4S2 — CID 87067143

IUPAC2-methylbutanedioate;bis(triphenylsulfanium)
SMILESCC(CC(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H8O4/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;3H,2H2,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyZTBNZUYRKKOSFZ-UHFFFAOYSA-L
MW656.87 g/mol
LogP7.08
Rot. Bonds9

About 2-methylbutanedioate;bis(triphenylsulfanium)

2-methylbutanedioate;bis(triphenylsulfanium) (PubChem CID 87067143) has the molecular formula C41H36O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-methylbutanedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-methylbutanedioate;bis(triphenylsulfanium)
PubChem CID87067143
Molecular FormulaC41H36O4S2
Molecular Weight656.87 g/mol
Exact Mass656.21
IUPAC Name2-methylbutanedioate;bis(triphenylsulfanium)
SMILESCC(CC(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H8O4/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;3H,2H2,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyZTBNZUYRKKOSFZ-UHFFFAOYSA-L
XLogP7.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenylbutanoate
CID 6950118
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
3-methylbutanoate;toluene
CID 19842073
(2S)-2-methyl-4-oxopentanoate
CID 51382637
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
4-oxo-3-phenylpentanoate
CID 78435368
3-methylbutanoate benzoate
CID 22761912
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
heptanoate;triphenylsulfanium
CID 87067214
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983
diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanedioate;bis(triphenylsulfanium)?
The IUPAC name of 2-methylbutanedioate;bis(triphenylsulfanium) (CID 87067143) is 2-methylbutanedioate;bis(triphenylsulfanium).
What is the SMILES notation for 2-methylbutanedioate;bis(triphenylsulfanium)?
The canonical SMILES for 2-methylbutanedioate;bis(triphenylsulfanium) is CC(CC(=O)[O-])C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-methylbutanedioate;bis(triphenylsulfanium)?
The InChIKey is ZTBNZUYRKKOSFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C5H8O4/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;3H,2H2,1H3,(H,6,7)(H,8,9)/q2*+1;/p-2.
What are the key properties of 2-methylbutanedioate;bis(triphenylsulfanium)?
2-methylbutanedioate;bis(triphenylsulfanium) has a molecular weight of 656.87 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 87067143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).