tris(2,4,6-tributoxyphenyl)sulfanium

C54H87O9S+ — CID 157331235

IUPACtris(2,4,6-tributoxyphenyl)sulfanium
SMILESCCCCOc1cc(OCCCC)c([S+](c2c(OCCCC)cc(OCCCC)cc2OCCCC)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1
InChIInChI=1S/C54H87O9S/c1-10-19-28-55-43-37-46(58-31-22-13-4)52(47(38-43)59-32-23-14-5)64(53-48(60-33-24-15-6)39-44(56-29-20-11-2)40-49(53)61-34-25-16-7)54-50(62-35-26-17-8)41-45(57-30-21-12-3)42-51(54)63-36-27-18-9/h37-42H,10-36H2,1-9H3/q+1
InChIKeyIDGPUMOACWOXNV-UHFFFAOYSA-N
MW912.35 g/mol
LogP15.39
Rot. Bonds39

About tris(2,4,6-tributoxyphenyl)sulfanium

tris(2,4,6-tributoxyphenyl)sulfanium (PubChem CID 157331235) has the molecular formula C54H87O9S+ and a molecular weight of 912.35 g/mol. Its IUPAC name is tris(2,4,6-tributoxyphenyl)sulfanium.

Molecular Properties

Compound Nametris(2,4,6-tributoxyphenyl)sulfanium
PubChem CID157331235
Molecular FormulaC54H87O9S+
Molecular Weight912.35 g/mol
Exact Mass911.61
IUPAC Nametris(2,4,6-tributoxyphenyl)sulfanium
SMILESCCCCOc1cc(OCCCC)c([S+](c2c(OCCCC)cc(OCCCC)cc2OCCCC)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1
InChIInChI=1S/C54H87O9S/c1-10-19-28-55-43-37-46(58-31-22-13-4)52(47(38-43)59-32-23-14-5)64(53-48(60-33-24-15-6)39-44(56-29-20-11-2)40-49(53)61-34-25-16-7)54-50(62-35-26-17-8)41-45(57-30-21-12-3)42-51(54)63-36-27-18-9/h37-42H,10-36H2,1-9H3/q+1
InChIKeyIDGPUMOACWOXNV-UHFFFAOYSA-N
XLogP15.39
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.35
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2,4,6-tributoxyaniline
CID 130240432
1,3,5-tributoxybenzene
CID 15933337
phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172837881
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
1,4-dipentoxybenzene
CID 18314717
(2,4-dipentoxyphenyl)methanol
CID 54794877
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095

Frequently Asked Questions

What is the IUPAC name of tris(2,4,6-tributoxyphenyl)sulfanium?
The IUPAC name of tris(2,4,6-tributoxyphenyl)sulfanium (CID 157331235) is tris(2,4,6-tributoxyphenyl)sulfanium.
What is the SMILES notation for tris(2,4,6-tributoxyphenyl)sulfanium?
The canonical SMILES for tris(2,4,6-tributoxyphenyl)sulfanium is CCCCOc1cc(OCCCC)c([S+](c2c(OCCCC)cc(OCCCC)cc2OCCCC)c2c(OCCCC)cc(OCCCC)cc2OCCCC)c(OCCCC)c1.
What is the InChIKey of tris(2,4,6-tributoxyphenyl)sulfanium?
The InChIKey is IDGPUMOACWOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87O9S/c1-10-19-28-55-43-37-46(58-31-22-13-4)52(47(38-43)59-32-23-14-5)64(53-48(60-33-24-15-6)39-44(56-29-20-11-2)40-49(53)61-34-25-16-7)54-50(62-35-26-17-8)41-45(57-30-21-12-3)42-51(54)63-36-27-18-9/h37-42H,10-36H2,1-9H3/q+1.
What are the key properties of tris(2,4,6-tributoxyphenyl)sulfanium?
tris(2,4,6-tributoxyphenyl)sulfanium has a molecular weight of 912.35 g/mol, XLogP of 15.39, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,6-tributoxyphenyl)sulfanium is sourced from PubChem (CID 157331235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).