2-(1,1-diiododecyl)benzenesulfonic acid

C16H24I2O3S — CID 166707085

IUPAC2-(1,1-diiododecyl)benzenesulfonic acid
SMILESCCCCCCCCCC(I)(I)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H24I2O3S/c1-2-3-4-5-6-7-10-13-16(17,18)14-11-8-9-12-15(14)22(19,20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,19,20,21)
InChIKeyHWPZIHQBQLWFRC-UHFFFAOYSA-N
MW550.24 g/mol
LogP6.10
Rot. Bonds10

About 2-(1,1-diiododecyl)benzenesulfonic acid

2-(1,1-diiododecyl)benzenesulfonic acid (PubChem CID 166707085) has the molecular formula C16H24I2O3S and a molecular weight of 550.24 g/mol. Its IUPAC name is 2-(1,1-diiododecyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,1-diiododecyl)benzenesulfonic acid
PubChem CID166707085
Molecular FormulaC16H24I2O3S
Molecular Weight550.24 g/mol
Exact Mass549.95
IUPAC Name2-(1,1-diiododecyl)benzenesulfonic acid
SMILESCCCCCCCCCC(I)(I)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H24I2O3S/c1-2-3-4-5-6-7-10-13-16(17,18)14-11-8-9-12-15(14)22(19,20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,19,20,21)
InChIKeyHWPZIHQBQLWFRC-UHFFFAOYSA-N
XLogP6.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.24
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
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
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
2-octadecoxybenzenesulfonic acid
CID 154123523

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diiododecyl)benzenesulfonic acid?
The IUPAC name of 2-(1,1-diiododecyl)benzenesulfonic acid (CID 166707085) is 2-(1,1-diiododecyl)benzenesulfonic acid.
What is the SMILES notation for 2-(1,1-diiododecyl)benzenesulfonic acid?
The canonical SMILES for 2-(1,1-diiododecyl)benzenesulfonic acid is CCCCCCCCCC(I)(I)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(1,1-diiododecyl)benzenesulfonic acid?
The InChIKey is HWPZIHQBQLWFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24I2O3S/c1-2-3-4-5-6-7-10-13-16(17,18)14-11-8-9-12-15(14)22(19,20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,19,20,21).
What are the key properties of 2-(1,1-diiododecyl)benzenesulfonic acid?
2-(1,1-diiododecyl)benzenesulfonic acid has a molecular weight of 550.24 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diiododecyl)benzenesulfonic acid is sourced from PubChem (CID 166707085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).