butanoate;(4-pentoxyphenyl)-diphenylsulfanium

C27H32O3S — CID 158869247

IUPACbutanoate;(4-pentoxyphenyl)-diphenylsulfanium
SMILESCCCC(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25OS.C4H8O2/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-2-3-4(5)6/h4-9,11-18H,2-3,10,19H2,1H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJBQCPZBFYQTYOJ-UHFFFAOYSA-M
MW436.62 g/mol
LogP5.89
Rot. Bonds10

About butanoate;(4-pentoxyphenyl)-diphenylsulfanium

butanoate;(4-pentoxyphenyl)-diphenylsulfanium (PubChem CID 158869247) has the molecular formula C27H32O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is butanoate;(4-pentoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namebutanoate;(4-pentoxyphenyl)-diphenylsulfanium
PubChem CID158869247
Molecular FormulaC27H32O3S
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Namebutanoate;(4-pentoxyphenyl)-diphenylsulfanium
SMILESCCCC(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25OS.C4H8O2/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-2-3-4(5)6/h4-9,11-18H,2-3,10,19H2,1H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJBQCPZBFYQTYOJ-UHFFFAOYSA-M
XLogP5.89
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoate;(4-pentoxyphenyl)-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
heptanoate;triphenylsulfanium
CID 87067214
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983
acetic acid;butoxybenzene
CID 162338086
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389

Frequently Asked Questions

What is the IUPAC name of butanoate;(4-pentoxyphenyl)-diphenylsulfanium?
The IUPAC name of butanoate;(4-pentoxyphenyl)-diphenylsulfanium (CID 158869247) is butanoate;(4-pentoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for butanoate;(4-pentoxyphenyl)-diphenylsulfanium?
The canonical SMILES for butanoate;(4-pentoxyphenyl)-diphenylsulfanium is CCCC(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butanoate;(4-pentoxyphenyl)-diphenylsulfanium?
The InChIKey is JBQCPZBFYQTYOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25OS.C4H8O2/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-2-3-4(5)6/h4-9,11-18H,2-3,10,19H2,1H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;(4-pentoxyphenyl)-diphenylsulfanium?
butanoate;(4-pentoxyphenyl)-diphenylsulfanium has a molecular weight of 436.62 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;(4-pentoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 158869247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).