trisodium;methanamine;2-sulfonatobutanedioate

C5H8NNa3O7S — CID 172858527

IUPACtrisodium;methanamine;2-sulfonatobutanedioate
SMILESCN.O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C4H6O7S.CH5N.3Na/c5-3(6)1-2(4(7)8)12(9,10)11;1-2;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2,1H3;;;/q;;3*+1/p-3
InChIKeyZAQSEBPDSFEYGK-UHFFFAOYSA-K
MW295.16 g/mol
LogP-13.62
Rot. Bonds4

About trisodium;methanamine;2-sulfonatobutanedioate

trisodium;methanamine;2-sulfonatobutanedioate (PubChem CID 172858527) has the molecular formula C5H8NNa3O7S and a molecular weight of 295.16 g/mol. Its IUPAC name is trisodium;methanamine;2-sulfonatobutanedioate.

Molecular Properties

Compound Nametrisodium;methanamine;2-sulfonatobutanedioate
PubChem CID172858527
Molecular FormulaC5H8NNa3O7S
Molecular Weight295.16 g/mol
Exact Mass294.97
IUPAC Nametrisodium;methanamine;2-sulfonatobutanedioate
SMILESCN.O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C4H6O7S.CH5N.3Na/c5-3(6)1-2(4(7)8)12(9,10)11;1-2;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2,1H3;;;/q;;3*+1/p-3
InChIKeyZAQSEBPDSFEYGK-UHFFFAOYSA-K
XLogP-13.62
TPSA163.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 5-13.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 58582285
tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-dodecylamino]butanedioate
CID 173344384
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
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CID 11124216
butanedioic acid;cobalt(2+);2-sulfobutanedioate
CID 174521717

Frequently Asked Questions

What is the IUPAC name of trisodium;methanamine;2-sulfonatobutanedioate?
The IUPAC name of trisodium;methanamine;2-sulfonatobutanedioate (CID 172858527) is trisodium;methanamine;2-sulfonatobutanedioate.
What is the SMILES notation for trisodium;methanamine;2-sulfonatobutanedioate?
The canonical SMILES for trisodium;methanamine;2-sulfonatobutanedioate is CN.O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;methanamine;2-sulfonatobutanedioate?
The InChIKey is ZAQSEBPDSFEYGK-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H6O7S.CH5N.3Na/c5-3(6)1-2(4(7)8)12(9,10)11;1-2;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2,1H3;;;/q;;3*+1/p-3.
What are the key properties of trisodium;methanamine;2-sulfonatobutanedioate?
trisodium;methanamine;2-sulfonatobutanedioate has a molecular weight of 295.16 g/mol, XLogP of -13.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;methanamine;2-sulfonatobutanedioate is sourced from PubChem (CID 172858527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).