3-docosyl-2-phenylbenzenesulfonic acid

C34H54O3S — CID 175338328

IUPAC3-docosyl-2-phenylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C34H54O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-32-29-25-30-33(38(35,36)37)34(32)31-27-23-21-24-28-31/h21,23-25,27-30H,2-20,22,26H2,1H3,(H,35,36,37)
InChIKeyFSRWUYYXOUZUTC-UHFFFAOYSA-N
MW542.87 g/mol
LogP10.96
Rot. Bonds23

About 3-docosyl-2-phenylbenzenesulfonic acid

3-docosyl-2-phenylbenzenesulfonic acid (PubChem CID 175338328) has the molecular formula C34H54O3S and a molecular weight of 542.87 g/mol. Its IUPAC name is 3-docosyl-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-docosyl-2-phenylbenzenesulfonic acid
PubChem CID175338328
Molecular FormulaC34H54O3S
Molecular Weight542.87 g/mol
Exact Mass542.38
IUPAC Name3-docosyl-2-phenylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C34H54O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-32-29-25-30-33(38(35,36)37)34(32)31-27-23-21-24-28-31/h21,23-25,27-30H,2-20,22,26H2,1H3,(H,35,36,37)
InChIKeyFSRWUYYXOUZUTC-UHFFFAOYSA-N
XLogP10.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 510.96
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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
3-octylbenzene-1,2-disulfonic acid
CID 18944592
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
3-nonylbenzene-1,2-disulfonic acid
CID 18944644

Frequently Asked Questions

What is the IUPAC name of 3-docosyl-2-phenylbenzenesulfonic acid?
The IUPAC name of 3-docosyl-2-phenylbenzenesulfonic acid (CID 175338328) is 3-docosyl-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-docosyl-2-phenylbenzenesulfonic acid?
The canonical SMILES for 3-docosyl-2-phenylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 3-docosyl-2-phenylbenzenesulfonic acid?
The InChIKey is FSRWUYYXOUZUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-32-29-25-30-33(38(35,36)37)34(32)31-27-23-21-24-28-31/h21,23-25,27-30H,2-20,22,26H2,1H3,(H,35,36,37).
What are the key properties of 3-docosyl-2-phenylbenzenesulfonic acid?
3-docosyl-2-phenylbenzenesulfonic acid has a molecular weight of 542.87 g/mol, XLogP of 10.96, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosyl-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 175338328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).