1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)

C46H44O4S2 — CID 22561173

IUPAC1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)
SMILESCC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C10H16O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h2*1-15H;6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/q2*+1;/p-2
InChIKeyAXNDKBZCUKSUOV-UHFFFAOYSA-L
MW724.99 g/mol
LogP8.49
Rot. Bonds8

About 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)

1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium) (PubChem CID 22561173) has the molecular formula C46H44O4S2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Name1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)
PubChem CID22561173
Molecular FormulaC46H44O4S2
Molecular Weight724.99 g/mol
Exact Mass724.27
IUPAC Name1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)
SMILESCC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C10H16O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h2*1-15H;6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/q2*+1;/p-2
InChIKeyAXNDKBZCUKSUOV-UHFFFAOYSA-L
XLogP8.49
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 58.49
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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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)?
The IUPAC name of 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium) (CID 22561173) is 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium).
What is the SMILES notation for 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)?
The canonical SMILES for 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium) is CC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)?
The InChIKey is AXNDKBZCUKSUOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C10H16O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h2*1-15H;6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/q2*+1;/p-2.
What are the key properties of 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium)?
1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium) has a molecular weight of 724.99 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethylcyclopentane-1,3-dicarboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 22561173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).