(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate

C9H12N2O7S — CID 139041702

IUPAC(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate
SMILESNC(=O)C[NH3+].O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C2H6N2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2(4)5/h1-3,8H,(H,9,10)(H,11,12,13);1,3H2,(H2,4,5)
InChIKeyQFAGXKXGEXNOPK-UHFFFAOYSA-N
MW292.27 g/mol
LogP-2.29
Rot. Bonds3

About (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate

(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate (PubChem CID 139041702) has the molecular formula C9H12N2O7S and a molecular weight of 292.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate
PubChem CID139041702
Molecular FormulaC9H12N2O7S
Molecular Weight292.27 g/mol
Exact Mass292.04
IUPAC Name(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate
SMILESNC(=O)C[NH3+].O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C2H6N2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2(4)5/h1-3,8H,(H,9,10)(H,11,12,13);1,3H2,(H2,4,5)
InChIKeyQFAGXKXGEXNOPK-UHFFFAOYSA-N
XLogP-2.29
TPSA185.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate?
The IUPAC name of (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate (CID 139041702) is (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate.
What is the SMILES notation for (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate?
The canonical SMILES for (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate is NC(=O)C[NH3+].O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate?
The InChIKey is QFAGXKXGEXNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C2H6N2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2(4)5/h1-3,8H,(H,9,10)(H,11,12,13);1,3H2,(H2,4,5).
What are the key properties of (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate?
(2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate has a molecular weight of 292.27 g/mol, XLogP of -2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate is sourced from PubChem (CID 139041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).