hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium

C91H160O3S — CID 160907403

IUPAChydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
SMILESCCCCCCCCc1cc(CCCCCCCC)c([S+](c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c(CCCCCCCC)c1.O=C([O-])O
InChIInChI=1S/C90H159S.CH2O3/c1-10-19-28-37-46-55-64-79-73-82(67-58-49-40-31-22-13-4)88(83(74-79)68-59-50-41-32-23-14-5)91(89-84(69-60-51-42-33-24-15-6)75-80(65-56-47-38-29-20-11-2)76-85(89)70-61-52-43-34-25-16-7)90-86(71-62-53-44-35-26-17-8)77-81(66-57-48-39-30-21-12-3)78-87(90)72-63-54-45-36-27-18-9;2-1(3)4/h73-78H,10-72H2,1-9H3;(H2,2,3,4)/q+1;/p-1
InChIKeySQIAWEDFTSLBEQ-UHFFFAOYSA-M
MW1334.34 g/mol
LogP29.80
Rot. Bonds66

About hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium

hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium (PubChem CID 160907403) has the molecular formula C91H160O3S and a molecular weight of 1334.34 g/mol. Its IUPAC name is hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium.

Molecular Properties

Compound Namehydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
PubChem CID160907403
Molecular FormulaC91H160O3S
Molecular Weight1334.34 g/mol
Exact Mass1333.21
IUPAC Namehydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
SMILESCCCCCCCCc1cc(CCCCCCCC)c([S+](c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c(CCCCCCCC)c1.O=C([O-])O
InChIInChI=1S/C90H159S.CH2O3/c1-10-19-28-37-46-55-64-79-73-82(67-58-49-40-31-22-13-4)88(83(74-79)68-59-50-41-32-23-14-5)91(89-84(69-60-51-42-33-24-15-6)75-80(65-56-47-38-29-20-11-2)76-85(89)70-61-52-43-34-25-16-7)90-86(71-62-53-44-35-26-17-8)77-81(66-57-48-39-30-21-12-3)78-87(90)72-63-54-45-36-27-18-9;2-1(3)4/h73-78H,10-72H2,1-9H3;(H2,2,3,4)/q+1;/p-1
InChIKeySQIAWEDFTSLBEQ-UHFFFAOYSA-M
XLogP29.80
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds66
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.34
LogP ≤ 529.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

phenyl-bis(2,4,6-tripentylphenyl)sulfanium
CID 157144035
2-(3,5-dihexylphenyl)acetate
CID 140700736
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
4-butyl-2,6-didodecylphenol
CID 66619638
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
2,6-diethyl-4-pentylphenol
CID 66879488
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
3,5-dihexylbenzoic acid
CID 141246135
2-butyl-4-pentyl-6-propylphenol
CID 66878895

Frequently Asked Questions

What is the IUPAC name of hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium?
The IUPAC name of hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium (CID 160907403) is hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium.
What is the SMILES notation for hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium?
The canonical SMILES for hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium is CCCCCCCCc1cc(CCCCCCCC)c([S+](c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c2c(CCCCCCCC)cc(CCCCCCCC)cc2CCCCCCCC)c(CCCCCCCC)c1.O=C([O-])O.
What is the InChIKey of hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium?
The InChIKey is SQIAWEDFTSLBEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C90H159S.CH2O3/c1-10-19-28-37-46-55-64-79-73-82(67-58-49-40-31-22-13-4)88(83(74-79)68-59-50-41-32-23-14-5)91(89-84(69-60-51-42-33-24-15-6)75-80(65-56-47-38-29-20-11-2)76-85(89)70-61-52-43-34-25-16-7)90-86(71-62-53-44-35-26-17-8)77-81(66-57-48-39-30-21-12-3)78-87(90)72-63-54-45-36-27-18-9;2-1(3)4/h73-78H,10-72H2,1-9H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium?
hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium has a molecular weight of 1334.34 g/mol, XLogP of 29.80, 66 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium is sourced from PubChem (CID 160907403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).