tris(2-butoxyphenyl)sulfanium

C30H39O3S+ — CID 87493432

IUPACtris(2-butoxyphenyl)sulfanium
SMILESCCCCOc1ccccc1[S+](c1ccccc1OCCCC)c1ccccc1OCCCC
InChIInChI=1S/C30H39O3S/c1-4-7-22-31-25-16-10-13-19-28(25)34(29-20-14-11-17-26(29)32-23-8-5-2)30-21-15-12-18-27(30)33-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3/q+1
InChIKeyWWFZUEOTERORQT-UHFFFAOYSA-N
MW479.71 g/mol
LogP8.32
Rot. Bonds15

About tris(2-butoxyphenyl)sulfanium

tris(2-butoxyphenyl)sulfanium (PubChem CID 87493432) has the molecular formula C30H39O3S+ and a molecular weight of 479.71 g/mol. Its IUPAC name is tris(2-butoxyphenyl)sulfanium.

Molecular Properties

Compound Nametris(2-butoxyphenyl)sulfanium
PubChem CID87493432
Molecular FormulaC30H39O3S+
Molecular Weight479.71 g/mol
Exact Mass479.26
IUPAC Nametris(2-butoxyphenyl)sulfanium
SMILESCCCCOc1ccccc1[S+](c1ccccc1OCCCC)c1ccccc1OCCCC
InChIInChI=1S/C30H39O3S/c1-4-7-22-31-25-16-10-13-19-28(25)34(29-20-14-11-17-26(29)32-23-8-5-2)30-21-15-12-18-27(30)33-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3/q+1
InChIKeyWWFZUEOTERORQT-UHFFFAOYSA-N
XLogP8.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 58.32
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'}

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Related Compounds

(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
[2-(2-ethoxyethoxy)phenyl]-diphenylsulfanium
CID 139829675
1,3-dibutoxy-2-methylbenzene
CID 14475066
1,4-dibutoxynaphthalene
CID 22016411
1-butoxynaphthalene
CID 13262700
tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate
CID 139829823
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
(2-butoxyphenyl)-trimethylsilane
CID 123527400
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465

Frequently Asked Questions

What is the IUPAC name of tris(2-butoxyphenyl)sulfanium?
The IUPAC name of tris(2-butoxyphenyl)sulfanium (CID 87493432) is tris(2-butoxyphenyl)sulfanium.
What is the SMILES notation for tris(2-butoxyphenyl)sulfanium?
The canonical SMILES for tris(2-butoxyphenyl)sulfanium is CCCCOc1ccccc1[S+](c1ccccc1OCCCC)c1ccccc1OCCCC.
What is the InChIKey of tris(2-butoxyphenyl)sulfanium?
The InChIKey is WWFZUEOTERORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O3S/c1-4-7-22-31-25-16-10-13-19-28(25)34(29-20-14-11-17-26(29)32-23-8-5-2)30-21-15-12-18-27(30)33-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3/q+1.
What are the key properties of tris(2-butoxyphenyl)sulfanium?
tris(2-butoxyphenyl)sulfanium has a molecular weight of 479.71 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-butoxyphenyl)sulfanium is sourced from PubChem (CID 87493432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).