bis(2-hexylbenzenesulfonate);iron(2+)

C24H34FeO6S2 — CID 88621063

IUPACbis(2-hexylbenzenesulfonate);iron(2+)
SMILESCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCc1ccccc1S(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2C12H18O3S.Fe/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyUJGDTIILGZGOJB-UHFFFAOYSA-L
MW538.51 g/mol
LogP5.42
Rot. Bonds12

About bis(2-hexylbenzenesulfonate);iron(2+)

bis(2-hexylbenzenesulfonate);iron(2+) (PubChem CID 88621063) has the molecular formula C24H34FeO6S2 and a molecular weight of 538.51 g/mol. Its IUPAC name is bis(2-hexylbenzenesulfonate);iron(2+).

Molecular Properties

Compound Namebis(2-hexylbenzenesulfonate);iron(2+)
PubChem CID88621063
Molecular FormulaC24H34FeO6S2
Molecular Weight538.51 g/mol
Exact Mass538.11
IUPAC Namebis(2-hexylbenzenesulfonate);iron(2+)
SMILESCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCc1ccccc1S(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2C12H18O3S.Fe/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyUJGDTIILGZGOJB-UHFFFAOYSA-L
XLogP5.42
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554

Frequently Asked Questions

What is the IUPAC name of bis(2-hexylbenzenesulfonate);iron(2+)?
The IUPAC name of bis(2-hexylbenzenesulfonate);iron(2+) (CID 88621063) is bis(2-hexylbenzenesulfonate);iron(2+).
What is the SMILES notation for bis(2-hexylbenzenesulfonate);iron(2+)?
The canonical SMILES for bis(2-hexylbenzenesulfonate);iron(2+) is CCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCc1ccccc1S(=O)(=O)[O-].[Fe+2].
What is the InChIKey of bis(2-hexylbenzenesulfonate);iron(2+)?
The InChIKey is UJGDTIILGZGOJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H18O3S.Fe/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,13,14,15);/q;;+2/p-2.
What are the key properties of bis(2-hexylbenzenesulfonate);iron(2+)?
bis(2-hexylbenzenesulfonate);iron(2+) has a molecular weight of 538.51 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexylbenzenesulfonate);iron(2+) is sourced from PubChem (CID 88621063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).