3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium

C15H17NO6S — CID 171378099

IUPAC3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
SMILESC[NH+](C)c1ccccc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C8H11N.C7H6O6S/c1-9(2)8-6-4-3-5-7-8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h3-7H,1-2H3;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyJWVRKHUEHWJWSN-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.46
Rot. Bonds3

About 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium

3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium (PubChem CID 171378099) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
PubChem CID171378099
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
SMILESC[NH+](C)c1ccccc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C8H11N.C7H6O6S/c1-9(2)8-6-4-3-5-7-8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h3-7H,1-2H3;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyJWVRKHUEHWJWSN-UHFFFAOYSA-N
XLogP0.46
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
CID 139071691
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
CID 173341839
CID 173341839
3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-hydroxy-5-[methoxy(phenyl)sulfamoyl]benzoic acid
CID 57476934
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium (CID 171378099) is 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium is C[NH+](C)c1ccccc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium?
The InChIKey is JWVRKHUEHWJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H6O6S/c1-9(2)8-6-4-3-5-7-8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h3-7H,1-2H3;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium?
3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium has a molecular weight of 339.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium is sourced from PubChem (CID 171378099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).