2-iodosyl-3-octadecanoylbenzenesulfonic acid

C24H39IO5S — CID 23357270

IUPAC2-iodosyl-3-octadecanoylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1I=O
InChIInChI=1S/C24H39IO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)21-18-17-20-23(24(21)25-27)31(28,29)30/h17-18,20H,2-16,19H2,1H3,(H,28,29,30)
InChIKeyQOJSHSIZHRTQIE-UHFFFAOYSA-N
MW566.54 g/mol
LogP7.86
Rot. Bonds19

About 2-iodosyl-3-octadecanoylbenzenesulfonic acid

2-iodosyl-3-octadecanoylbenzenesulfonic acid (PubChem CID 23357270) has the molecular formula C24H39IO5S and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-iodosyl-3-octadecanoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-iodosyl-3-octadecanoylbenzenesulfonic acid
PubChem CID23357270
Molecular FormulaC24H39IO5S
Molecular Weight566.54 g/mol
Exact Mass566.16
IUPAC Name2-iodosyl-3-octadecanoylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1I=O
InChIInChI=1S/C24H39IO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)21-18-17-20-23(24(21)25-27)31(28,29)30/h17-18,20H,2-16,19H2,1H3,(H,28,29,30)
InChIKeyQOJSHSIZHRTQIE-UHFFFAOYSA-N
XLogP7.86
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2-methylphenyl)undecan-1-one
CID 63409592
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate
CID 158626182

Frequently Asked Questions

What is the IUPAC name of 2-iodosyl-3-octadecanoylbenzenesulfonic acid?
The IUPAC name of 2-iodosyl-3-octadecanoylbenzenesulfonic acid (CID 23357270) is 2-iodosyl-3-octadecanoylbenzenesulfonic acid.
What is the SMILES notation for 2-iodosyl-3-octadecanoylbenzenesulfonic acid?
The canonical SMILES for 2-iodosyl-3-octadecanoylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)c1cccc(S(=O)(=O)O)c1I=O.
What is the InChIKey of 2-iodosyl-3-octadecanoylbenzenesulfonic acid?
The InChIKey is QOJSHSIZHRTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39IO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)21-18-17-20-23(24(21)25-27)31(28,29)30/h17-18,20H,2-16,19H2,1H3,(H,28,29,30).
What are the key properties of 2-iodosyl-3-octadecanoylbenzenesulfonic acid?
2-iodosyl-3-octadecanoylbenzenesulfonic acid has a molecular weight of 566.54 g/mol, XLogP of 7.86, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosyl-3-octadecanoylbenzenesulfonic acid is sourced from PubChem (CID 23357270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).