butanoate;(4-iodophenyl)-diphenylsulfanium

C22H21IO2S — CID 161461983

IUPACbutanoate;(4-iodophenyl)-diphenylsulfanium
SMILESCCCC(=O)[O-].Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14IS.C4H8O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3-4(5)6/h1-14H;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyWBXZEVCAZOFYPL-UHFFFAOYSA-M
MW476.38 g/mol
LogP4.92
Rot. Bonds5

About butanoate;(4-iodophenyl)-diphenylsulfanium

butanoate;(4-iodophenyl)-diphenylsulfanium (PubChem CID 161461983) has the molecular formula C22H21IO2S and a molecular weight of 476.38 g/mol. Its IUPAC name is butanoate;(4-iodophenyl)-diphenylsulfanium.

Molecular Properties

Compound Namebutanoate;(4-iodophenyl)-diphenylsulfanium
PubChem CID161461983
Molecular FormulaC22H21IO2S
Molecular Weight476.38 g/mol
Exact Mass476.03
IUPAC Namebutanoate;(4-iodophenyl)-diphenylsulfanium
SMILESCCCC(=O)[O-].Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14IS.C4H8O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3-4(5)6/h1-14H;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyWBXZEVCAZOFYPL-UHFFFAOYSA-M
XLogP4.92
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
heptanoate;triphenylsulfanium
CID 87067214
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
sodium;benzene;butanoate
CID 160864894
butanoate;tetraphenylphosphanium
CID 146567473
butanoate;tris(4-cyclohexylphenyl)sulfanium
CID 159058551
butanoate;ytterbium(2+)
CID 88777454
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
butanoate;titanium(4+);acetate
CID 159866524
butanoate;titanium(2+);acetate
CID 87845450
butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium
CID 158412118
tris(4-iodophenyl)sulfanium
CID 87494409

Frequently Asked Questions

What is the IUPAC name of butanoate;(4-iodophenyl)-diphenylsulfanium?
The IUPAC name of butanoate;(4-iodophenyl)-diphenylsulfanium (CID 161461983) is butanoate;(4-iodophenyl)-diphenylsulfanium.
What is the SMILES notation for butanoate;(4-iodophenyl)-diphenylsulfanium?
The canonical SMILES for butanoate;(4-iodophenyl)-diphenylsulfanium is CCCC(=O)[O-].Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butanoate;(4-iodophenyl)-diphenylsulfanium?
The InChIKey is WBXZEVCAZOFYPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14IS.C4H8O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3-4(5)6/h1-14H;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;(4-iodophenyl)-diphenylsulfanium?
butanoate;(4-iodophenyl)-diphenylsulfanium has a molecular weight of 476.38 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;(4-iodophenyl)-diphenylsulfanium is sourced from PubChem (CID 161461983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).