butanoate;(2,4,6-triphenylphenyl)sulfanium

C28H26O2S — CID 158828025

IUPACbutanoate;(2,4,6-triphenylphenyl)sulfanium
SMILESCCCC(=O)[O-].[SH2+]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C24H18S.C4H8O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-2-3-4(5)6/h1-17,25H;2-3H2,1H3,(H,5,6)
InChIKeyIWRNQIVXMGMDPK-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.59
Rot. Bonds5

About butanoate;(2,4,6-triphenylphenyl)sulfanium

butanoate;(2,4,6-triphenylphenyl)sulfanium (PubChem CID 158828025) has the molecular formula C28H26O2S and a molecular weight of 426.58 g/mol. Its IUPAC name is butanoate;(2,4,6-triphenylphenyl)sulfanium.

Molecular Properties

Compound Namebutanoate;(2,4,6-triphenylphenyl)sulfanium
PubChem CID158828025
Molecular FormulaC28H26O2S
Molecular Weight426.58 g/mol
Exact Mass426.17
IUPAC Namebutanoate;(2,4,6-triphenylphenyl)sulfanium
SMILESCCCC(=O)[O-].[SH2+]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C24H18S.C4H8O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-2-3-4(5)6/h1-17,25H;2-3H2,1H3,(H,5,6)
InChIKeyIWRNQIVXMGMDPK-UHFFFAOYSA-N
XLogP5.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.59
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 butanoate;(2,4,6-triphenylphenyl)sulfanium?
The IUPAC name of butanoate;(2,4,6-triphenylphenyl)sulfanium (CID 158828025) is butanoate;(2,4,6-triphenylphenyl)sulfanium.
What is the SMILES notation for butanoate;(2,4,6-triphenylphenyl)sulfanium?
The canonical SMILES for butanoate;(2,4,6-triphenylphenyl)sulfanium is CCCC(=O)[O-].[SH2+]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of butanoate;(2,4,6-triphenylphenyl)sulfanium?
The InChIKey is IWRNQIVXMGMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18S.C4H8O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-2-3-4(5)6/h1-17,25H;2-3H2,1H3,(H,5,6).
What are the key properties of butanoate;(2,4,6-triphenylphenyl)sulfanium?
butanoate;(2,4,6-triphenylphenyl)sulfanium has a molecular weight of 426.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;(2,4,6-triphenylphenyl)sulfanium is sourced from PubChem (CID 158828025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).