3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium

C9H11NO8S — CID 139086437

IUPAC3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]CC(=O)O
InChIInChI=1S/C7H6O6S.C2H5NO2/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,(H,4,5)
InChIKeyKIKMNCICOBXLAZ-UHFFFAOYSA-N
MW293.25 g/mol
LogP-1.69
Rot. Bonds3

About 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium

3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium (PubChem CID 139086437) has the molecular formula C9H11NO8S and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
PubChem CID139086437
Molecular FormulaC9H11NO8S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]CC(=O)O
InChIInChI=1S/C7H6O6S.C2H5NO2/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,(H,4,5)
InChIKeyKIKMNCICOBXLAZ-UHFFFAOYSA-N
XLogP-1.69
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 5-1.69
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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Related Compounds

aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
CID 139071691
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
CID 171378099
3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium
CID 139041628

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium (CID 139086437) is 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]CC(=O)O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium?
The InChIKey is KIKMNCICOBXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C2H5NO2/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,(H,4,5).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium?
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium has a molecular weight of 293.25 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium is sourced from PubChem (CID 139086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).