sulfuric acid;1,2,3-trioctylbenzene

C30H56O4S — CID 172814095

IUPACsulfuric acid;1,2,3-trioctylbenzene
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C30H54.H2O4S/c1-4-7-10-13-16-19-23-28-25-22-26-29(24-20-17-14-11-8-5-2)30(28)27-21-18-15-12-9-6-3;1-5(2,3)4/h22,25-26H,4-21,23-24,27H2,1-3H3;(H2,1,2,3,4)
InChIKeySOTJTARLPLQFSR-UHFFFAOYSA-N
MW512.84 g/mol
LogP9.74
Rot. Bonds21

About sulfuric acid;1,2,3-trioctylbenzene

sulfuric acid;1,2,3-trioctylbenzene (PubChem CID 172814095) has the molecular formula C30H56O4S and a molecular weight of 512.84 g/mol. Its IUPAC name is sulfuric acid;1,2,3-trioctylbenzene.

Molecular Properties

Compound Namesulfuric acid;1,2,3-trioctylbenzene
PubChem CID172814095
Molecular FormulaC30H56O4S
Molecular Weight512.84 g/mol
Exact Mass512.39
IUPAC Namesulfuric acid;1,2,3-trioctylbenzene
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C30H54.H2O4S/c1-4-7-10-13-16-19-23-28-25-22-26-29(24-20-17-14-11-8-5-2)30(28)27-21-18-15-12-9-6-3;1-5(2,3)4/h22,25-26H,4-21,23-24,27H2,1-3H3;(H2,1,2,3,4)
InChIKeySOTJTARLPLQFSR-UHFFFAOYSA-N
XLogP9.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 59.74
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-trihexadecylbenzene
CID 172861060
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-trioctylbenzene?
The IUPAC name of sulfuric acid;1,2,3-trioctylbenzene (CID 172814095) is sulfuric acid;1,2,3-trioctylbenzene.
What is the SMILES notation for sulfuric acid;1,2,3-trioctylbenzene?
The canonical SMILES for sulfuric acid;1,2,3-trioctylbenzene is CCCCCCCCc1cccc(CCCCCCCC)c1CCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;1,2,3-trioctylbenzene?
The InChIKey is SOTJTARLPLQFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54.H2O4S/c1-4-7-10-13-16-19-23-28-25-22-26-29(24-20-17-14-11-8-5-2)30(28)27-21-18-15-12-9-6-3;1-5(2,3)4/h22,25-26H,4-21,23-24,27H2,1-3H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;1,2,3-trioctylbenzene?
sulfuric acid;1,2,3-trioctylbenzene has a molecular weight of 512.84 g/mol, XLogP of 9.74, 21 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-trioctylbenzene is sourced from PubChem (CID 172814095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).