2-aminoethanesulfonic acid;iron

C2H7FeNO3S — CID 174379186

IUPAC2-aminoethanesulfonic acid;iron
SMILESNCCS(=O)(=O)O.[Fe]
InChIInChI=1S/C2H7NO3S.Fe/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);
InChIKeyCMYQGAGQQPIXPL-UHFFFAOYSA-N
MW180.99 g/mol
LogP-1.17
Rot. Bonds2

About 2-aminoethanesulfonic acid;iron

2-aminoethanesulfonic acid;iron (PubChem CID 174379186) has the molecular formula C2H7FeNO3S and a molecular weight of 180.99 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;iron.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;iron
PubChem CID174379186
Molecular FormulaC2H7FeNO3S
Molecular Weight180.99 g/mol
Exact Mass180.95
IUPAC Name2-aminoethanesulfonic acid;iron
SMILESNCCS(=O)(=O)O.[Fe]
InChIInChI=1S/C2H7NO3S.Fe/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);
InChIKeyCMYQGAGQQPIXPL-UHFFFAOYSA-N
XLogP-1.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.99
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
2-aminoethanesulfonic acid;urea;hydrate
CID 134249189
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
2-aminoethanesulfonic acid;formamide;hydrochloride
CID 173249387
2-aminoethanesulfonic acid;2-aminoethanol;manganese;zinc;dihydrochloride
CID 173378884
CID 22244101
CID 22244101
2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
CID 19097590
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;iron?
The IUPAC name of 2-aminoethanesulfonic acid;iron (CID 174379186) is 2-aminoethanesulfonic acid;iron.
What is the SMILES notation for 2-aminoethanesulfonic acid;iron?
The canonical SMILES for 2-aminoethanesulfonic acid;iron is NCCS(=O)(=O)O.[Fe].
What is the InChIKey of 2-aminoethanesulfonic acid;iron?
The InChIKey is CMYQGAGQQPIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S.Fe/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);.
What are the key properties of 2-aminoethanesulfonic acid;iron?
2-aminoethanesulfonic acid;iron has a molecular weight of 180.99 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;iron is sourced from PubChem (CID 174379186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).