pentanoate;triphenylsulfanium

C23H24O2S — CID 87067056

IUPACpentanoate;triphenylsulfanium
SMILESCCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H10O2/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/h1-15H;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyGJCRJMBIFRXQQQ-UHFFFAOYSA-M
MW364.51 g/mol
LogP4.71
Rot. Bonds6

About pentanoate;triphenylsulfanium

pentanoate;triphenylsulfanium (PubChem CID 87067056) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is pentanoate;triphenylsulfanium.

Molecular Properties

Compound Namepentanoate;triphenylsulfanium
PubChem CID87067056
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Namepentanoate;triphenylsulfanium
SMILESCCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H10O2/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/h1-15H;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyGJCRJMBIFRXQQQ-UHFFFAOYSA-M
XLogP4.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 pentanoate;triphenylsulfanium?
The IUPAC name of pentanoate;triphenylsulfanium (CID 87067056) is pentanoate;triphenylsulfanium.
What is the SMILES notation for pentanoate;triphenylsulfanium?
The canonical SMILES for pentanoate;triphenylsulfanium is CCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of pentanoate;triphenylsulfanium?
The InChIKey is GJCRJMBIFRXQQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C5H10O2/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/h1-15H;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of pentanoate;triphenylsulfanium?
pentanoate;triphenylsulfanium has a molecular weight of 364.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoate;triphenylsulfanium is sourced from PubChem (CID 87067056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).