2-dodecyl-3-iodobenzenesulfonic acid

C18H29IO3S — CID 91328043

IUPAC2-dodecyl-3-iodobenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(I)cccc1S(=O)(=O)O
InChIInChI=1S/C18H29IO3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22/h12,14-15H,2-11,13H2,1H3,(H,20,21,22)
InChIKeyDAEICHQKRTXAAD-UHFFFAOYSA-N
MW452.40 g/mol
LogP6.00
Rot. Bonds12

About 2-dodecyl-3-iodobenzenesulfonic acid

2-dodecyl-3-iodobenzenesulfonic acid (PubChem CID 91328043) has the molecular formula C18H29IO3S and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-dodecyl-3-iodobenzenesulfonic acid.

Molecular Properties

Compound Name2-dodecyl-3-iodobenzenesulfonic acid
PubChem CID91328043
Molecular FormulaC18H29IO3S
Molecular Weight452.40 g/mol
Exact Mass452.09
IUPAC Name2-dodecyl-3-iodobenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(I)cccc1S(=O)(=O)O
InChIInChI=1S/C18H29IO3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22/h12,14-15H,2-11,13H2,1H3,(H,20,21,22)
InChIKeyDAEICHQKRTXAAD-UHFFFAOYSA-N
XLogP6.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
potassium 2-dodecyl-3-sulfophenolate
CID 101301435
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-iodobenzenesulfonic acid?
The IUPAC name of 2-dodecyl-3-iodobenzenesulfonic acid (CID 91328043) is 2-dodecyl-3-iodobenzenesulfonic acid.
What is the SMILES notation for 2-dodecyl-3-iodobenzenesulfonic acid?
The canonical SMILES for 2-dodecyl-3-iodobenzenesulfonic acid is CCCCCCCCCCCCc1c(I)cccc1S(=O)(=O)O.
What is the InChIKey of 2-dodecyl-3-iodobenzenesulfonic acid?
The InChIKey is DAEICHQKRTXAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22/h12,14-15H,2-11,13H2,1H3,(H,20,21,22).
What are the key properties of 2-dodecyl-3-iodobenzenesulfonic acid?
2-dodecyl-3-iodobenzenesulfonic acid has a molecular weight of 452.40 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-iodobenzenesulfonic acid is sourced from PubChem (CID 91328043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).