2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid

C7H17NO10S2 — CID 174886730

IUPAC2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
SMILESC.NCCS(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.C2H7NO3S.CH4/c5-3(6)1-2(4(7)8)12(9,10)11;3-1-2-7(4,5)6;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-3H2,(H,4,5,6);1H4
InChIKeyXFDHZBVIZPWVDF-UHFFFAOYSA-N
MW339.34 g/mol
LogP-1.73
Rot. Bonds6

About 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid

2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid (PubChem CID 174886730) has the molecular formula C7H17NO10S2 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
PubChem CID174886730
Molecular FormulaC7H17NO10S2
Molecular Weight339.34 g/mol
Exact Mass339.03
IUPAC Name2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
SMILESC.NCCS(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.C2H7NO3S.CH4/c5-3(6)1-2(4(7)8)12(9,10)11;3-1-2-7(4,5)6;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-3H2,(H,4,5,6);1H4
InChIKeyXFDHZBVIZPWVDF-UHFFFAOYSA-N
XLogP-1.73
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
cyanamide;2-sulfobutanedioic acid
CID 172826907
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid?
The IUPAC name of 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid (CID 174886730) is 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid is C.NCCS(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid?
The InChIKey is XFDHZBVIZPWVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S.C2H7NO3S.CH4/c5-3(6)1-2(4(7)8)12(9,10)11;3-1-2-7(4,5)6;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-3H2,(H,4,5,6);1H4.
What are the key properties of 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid?
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid has a molecular weight of 339.34 g/mol, XLogP of -1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid is sourced from PubChem (CID 174886730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).