sulfuric acid;1,2,3-trihexadecylbenzene

C54H104O4S — CID 172861060

IUPACsulfuric acid;1,2,3-trihexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C54H102.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-52-49-46-50-53(48-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h46,49-50H,4-45,47-48,51H2,1-3H3;(H2,1,2,3,4)
InChIKeyZIZPPZLVMOFOLJ-UHFFFAOYSA-N
MW849.49 g/mol
LogP19.11
Rot. Bonds45

About sulfuric acid;1,2,3-trihexadecylbenzene

sulfuric acid;1,2,3-trihexadecylbenzene (PubChem CID 172861060) has the molecular formula C54H104O4S and a molecular weight of 849.49 g/mol. Its IUPAC name is sulfuric acid;1,2,3-trihexadecylbenzene.

Molecular Properties

Compound Namesulfuric acid;1,2,3-trihexadecylbenzene
PubChem CID172861060
Molecular FormulaC54H104O4S
Molecular Weight849.49 g/mol
Exact Mass848.77
IUPAC Namesulfuric acid;1,2,3-trihexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C54H102.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-52-49-46-50-53(48-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h46,49-50H,4-45,47-48,51H2,1-3H3;(H2,1,2,3,4)
InChIKeyZIZPPZLVMOFOLJ-UHFFFAOYSA-N
XLogP19.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.49
LogP ≤ 519.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;1,2,3-trihexadecylbenzene?
The IUPAC name of sulfuric acid;1,2,3-trihexadecylbenzene (CID 172861060) is sulfuric acid;1,2,3-trihexadecylbenzene.
What is the SMILES notation for sulfuric acid;1,2,3-trihexadecylbenzene?
The canonical SMILES for sulfuric acid;1,2,3-trihexadecylbenzene is CCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;1,2,3-trihexadecylbenzene?
The InChIKey is ZIZPPZLVMOFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-52-49-46-50-53(48-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h46,49-50H,4-45,47-48,51H2,1-3H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;1,2,3-trihexadecylbenzene?
sulfuric acid;1,2,3-trihexadecylbenzene has a molecular weight of 849.49 g/mol, XLogP of 19.11, 45 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;1,2,3-trihexadecylbenzene is sourced from PubChem (CID 172861060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).