2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid

C9H13NO5S — CID 171379998

IUPAC2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[15NH2][13CH2][13C](=O)O
InChIInChI=1S/C7H8O3S.C2H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2(4)5/h2-5H,1H3,(H,8,9,10);1,3H2,(H,4,5)/i;1+1,2+1,3+1
InChIKeyREKJMSPJAIXEQJ-BURVIEGVSA-N
MW250.25 g/mol
LogP0.27
Rot. Bonds2

About 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid

2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid (PubChem CID 171379998) has the molecular formula C9H13NO5S and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
PubChem CID171379998
Molecular FormulaC9H13NO5S
Molecular Weight250.25 g/mol
Exact Mass250.06
IUPAC Name2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[15NH2][13CH2][13C](=O)O
InChIInChI=1S/C7H8O3S.C2H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2(4)5/h2-5H,1H3,(H,8,9,10);1,3H2,(H,4,5)/i;1+1,2+1,3+1
InChIKeyREKJMSPJAIXEQJ-BURVIEGVSA-N
XLogP0.27
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
CID 173443051
2-aminoacetic acid;ethane;1,4-xylene
CID 143195135
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid (CID 171379998) is 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[15NH2][13CH2][13C](=O)O.
What is the InChIKey of 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid?
The InChIKey is REKJMSPJAIXEQJ-BURVIEGVSA-N. The full InChI is InChI=1S/C7H8O3S.C2H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2(4)5/h2-5H,1H3,(H,8,9,10);1,3H2,(H,4,5)/i;1+1,2+1,3+1.
What are the key properties of 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid?
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid has a molecular weight of 250.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 171379998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).