heptanoate;triphenylsulfanium

C25H28O2S — CID 87067214

IUPACheptanoate;triphenylsulfanium
SMILESCCCCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H14O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7(8)9/h1-15H;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyLBEVMQIXHPPFPA-UHFFFAOYSA-M
MW392.56 g/mol
LogP5.49
Rot. Bonds8

About heptanoate;triphenylsulfanium

heptanoate;triphenylsulfanium (PubChem CID 87067214) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is heptanoate;triphenylsulfanium.

Molecular Properties

Compound Nameheptanoate;triphenylsulfanium
PubChem CID87067214
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Nameheptanoate;triphenylsulfanium
SMILESCCCCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H14O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7(8)9/h1-15H;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyLBEVMQIXHPPFPA-UHFFFAOYSA-M
XLogP5.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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hexanoate;triphenylazanium
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Frequently Asked Questions

What is the IUPAC name of heptanoate;triphenylsulfanium?
The IUPAC name of heptanoate;triphenylsulfanium (CID 87067214) is heptanoate;triphenylsulfanium.
What is the SMILES notation for heptanoate;triphenylsulfanium?
The canonical SMILES for heptanoate;triphenylsulfanium is CCCCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of heptanoate;triphenylsulfanium?
The InChIKey is LBEVMQIXHPPFPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H14O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7(8)9/h1-15H;2-6H2,1H3,(H,8,9)/q+1;/p-1.
What are the key properties of heptanoate;triphenylsulfanium?
heptanoate;triphenylsulfanium has a molecular weight of 392.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoate;triphenylsulfanium is sourced from PubChem (CID 87067214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).