2-dodecylbenzenesulfonic acid;iron

C18H30FeO3S — CID 87235143

IUPAC2-dodecylbenzenesulfonic acid;iron
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Fe]
InChIInChI=1S/C18H30O3S.Fe/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyAGIAFGCENAKLNP-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.39
Rot. Bonds12

About 2-dodecylbenzenesulfonic acid;iron

2-dodecylbenzenesulfonic acid;iron (PubChem CID 87235143) has the molecular formula C18H30FeO3S and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;iron.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;iron
PubChem CID87235143
Molecular FormulaC18H30FeO3S
Molecular Weight382.35 g/mol
Exact Mass382.13
IUPAC Name2-dodecylbenzenesulfonic acid;iron
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Fe]
InChIInChI=1S/C18H30O3S.Fe/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyAGIAFGCENAKLNP-UHFFFAOYSA-N
XLogP5.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214
azane;benzenesulfonic acid;2-octylbenzenesulfonic acid
CID 173294193

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;iron?
The IUPAC name of 2-dodecylbenzenesulfonic acid;iron (CID 87235143) is 2-dodecylbenzenesulfonic acid;iron.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;iron?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;iron is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Fe].
What is the InChIKey of 2-dodecylbenzenesulfonic acid;iron?
The InChIKey is AGIAFGCENAKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Fe/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);.
What are the key properties of 2-dodecylbenzenesulfonic acid;iron?
2-dodecylbenzenesulfonic acid;iron has a molecular weight of 382.35 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;iron is sourced from PubChem (CID 87235143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).