4-pentatetracontylbenzenesulfonic acid

C51H96O3S — CID 101306652

IUPAC4-pentatetracontylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C51H96O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54/h46-49H,2-45H2,1H3,(H,52,53,54)
InChIKeyLIUGBWWPUWAEIL-UHFFFAOYSA-N
MW789.39 g/mol
LogP18.27
Rot. Bonds45

About 4-pentatetracontylbenzenesulfonic acid

4-pentatetracontylbenzenesulfonic acid (PubChem CID 101306652) has the molecular formula C51H96O3S and a molecular weight of 789.39 g/mol. Its IUPAC name is 4-pentatetracontylbenzenesulfonic acid.

Molecular Properties

Compound Name4-pentatetracontylbenzenesulfonic acid
PubChem CID101306652
Molecular FormulaC51H96O3S
Molecular Weight789.39 g/mol
Exact Mass788.71
IUPAC Name4-pentatetracontylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C51H96O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54/h46-49H,2-45H2,1H3,(H,52,53,54)
InChIKeyLIUGBWWPUWAEIL-UHFFFAOYSA-N
XLogP18.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.39
LogP ≤ 518.27
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

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of 4-pentatetracontylbenzenesulfonic acid?
The IUPAC name of 4-pentatetracontylbenzenesulfonic acid (CID 101306652) is 4-pentatetracontylbenzenesulfonic acid.
What is the SMILES notation for 4-pentatetracontylbenzenesulfonic acid?
The canonical SMILES for 4-pentatetracontylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-pentatetracontylbenzenesulfonic acid?
The InChIKey is LIUGBWWPUWAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-50-46-48-51(49-47-50)55(52,53)54/h46-49H,2-45H2,1H3,(H,52,53,54).
What are the key properties of 4-pentatetracontylbenzenesulfonic acid?
4-pentatetracontylbenzenesulfonic acid has a molecular weight of 789.39 g/mol, XLogP of 18.27, 45 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentatetracontylbenzenesulfonic acid is sourced from PubChem (CID 101306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).