tritetracontane-14-sulfonic acid

C43H88O3S — CID 151699628

IUPACtritetracontane-14-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C43H88O3S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-43(47(44,45)46)41-39-37-35-33-31-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,44,45,46)
InChIKeyREHQLQWENFIIEB-UHFFFAOYSA-N
MW685.24 g/mol
LogP15.89
Rot. Bonds41

About tritetracontane-14-sulfonic acid

tritetracontane-14-sulfonic acid (PubChem CID 151699628) has the molecular formula C43H88O3S and a molecular weight of 685.24 g/mol. Its IUPAC name is tritetracontane-14-sulfonic acid.

Molecular Properties

Compound Nametritetracontane-14-sulfonic acid
PubChem CID151699628
Molecular FormulaC43H88O3S
Molecular Weight685.24 g/mol
Exact Mass684.65
IUPAC Nametritetracontane-14-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C43H88O3S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-43(47(44,45)46)41-39-37-35-33-31-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,44,45,46)
InChIKeyREHQLQWENFIIEB-UHFFFAOYSA-N
XLogP15.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.24
LogP ≤ 515.89
H-Bond Donors ≤ 51
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

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dodecane-5-sulfonic acid
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nonane-5-sulfonic acid
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1-aminopentadecane-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of tritetracontane-14-sulfonic acid?
The IUPAC name of tritetracontane-14-sulfonic acid (CID 151699628) is tritetracontane-14-sulfonic acid.
What is the SMILES notation for tritetracontane-14-sulfonic acid?
The canonical SMILES for tritetracontane-14-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of tritetracontane-14-sulfonic acid?
The InChIKey is REHQLQWENFIIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88O3S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-43(47(44,45)46)41-39-37-35-33-31-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,44,45,46).
What are the key properties of tritetracontane-14-sulfonic acid?
tritetracontane-14-sulfonic acid has a molecular weight of 685.24 g/mol, XLogP of 15.89, 41 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritetracontane-14-sulfonic acid is sourced from PubChem (CID 151699628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).