4-octatriacontylbenzenesulfonic acid

C44H82O3S — CID 101306527

IUPAC4-octatriacontylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C44H82O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41-44(42-40-43)48(45,46)47/h39-42H,2-38H2,1H3,(H,45,46,47)
InChIKeyLXRGYSPCPVLOMA-UHFFFAOYSA-N
MW691.20 g/mol
LogP15.54
Rot. Bonds38

About 4-octatriacontylbenzenesulfonic acid

4-octatriacontylbenzenesulfonic acid (PubChem CID 101306527) has the molecular formula C44H82O3S and a molecular weight of 691.20 g/mol. Its IUPAC name is 4-octatriacontylbenzenesulfonic acid.

Molecular Properties

Compound Name4-octatriacontylbenzenesulfonic acid
PubChem CID101306527
Molecular FormulaC44H82O3S
Molecular Weight691.20 g/mol
Exact Mass690.60
IUPAC Name4-octatriacontylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C44H82O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41-44(42-40-43)48(45,46)47/h39-42H,2-38H2,1H3,(H,45,46,47)
InChIKeyLXRGYSPCPVLOMA-UHFFFAOYSA-N
XLogP15.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.20
LogP ≤ 515.54
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-pentatetracontylbenzenesulfonic acid
CID 101306652
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-octatriacontylbenzenesulfonic acid?
The IUPAC name of 4-octatriacontylbenzenesulfonic acid (CID 101306527) is 4-octatriacontylbenzenesulfonic acid.
What is the SMILES notation for 4-octatriacontylbenzenesulfonic acid?
The canonical SMILES for 4-octatriacontylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-octatriacontylbenzenesulfonic acid?
The InChIKey is LXRGYSPCPVLOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41-44(42-40-43)48(45,46)47/h39-42H,2-38H2,1H3,(H,45,46,47).
What are the key properties of 4-octatriacontylbenzenesulfonic acid?
4-octatriacontylbenzenesulfonic acid has a molecular weight of 691.20 g/mol, XLogP of 15.54, 38 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octatriacontylbenzenesulfonic acid is sourced from PubChem (CID 101306527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).