potassium 3-aminobenzenesulfonate

C6H6KNO3S — CID 23716245

IUPACpotassium 3-aminobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C6H7NO3S.K/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyWTOUNZMKIMUSBE-UHFFFAOYSA-M
MW211.28 g/mol
LogP-2.82
Rot. Bonds1

About potassium 3-aminobenzenesulfonate

potassium 3-aminobenzenesulfonate (PubChem CID 23716245) has the molecular formula C6H6KNO3S and a molecular weight of 211.28 g/mol. Its IUPAC name is potassium 3-aminobenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-aminobenzenesulfonate
PubChem CID23716245
Molecular FormulaC6H6KNO3S
Molecular Weight211.28 g/mol
Exact Mass210.97
IUPAC Namepotassium 3-aminobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C6H7NO3S.K/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyWTOUNZMKIMUSBE-UHFFFAOYSA-M
XLogP-2.82
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-aminobenzenesulfonate;azete
CID 88639402
3-(difluoromethylsulfonyl)aniline
CID 102538435
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride
CID 19389409
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
lithium 3-bromobenzenesulfonate
CID 139842272
silver 3-iodobenzenesulfonate
CID 139842142
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
CID 101013990
silver (3-aminophenyl)sulfonyl-nitroazanide
CID 155538289
2-amino-5-(3-aminophenyl)sulfonylphenol
CID 23106831

Frequently Asked Questions

What is the IUPAC name of potassium 3-aminobenzenesulfonate?
The IUPAC name of potassium 3-aminobenzenesulfonate (CID 23716245) is potassium 3-aminobenzenesulfonate.
What is the SMILES notation for potassium 3-aminobenzenesulfonate?
The canonical SMILES for potassium 3-aminobenzenesulfonate is Nc1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-aminobenzenesulfonate?
The InChIKey is WTOUNZMKIMUSBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.K/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 3-aminobenzenesulfonate?
potassium 3-aminobenzenesulfonate has a molecular weight of 211.28 g/mol, XLogP of -2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-aminobenzenesulfonate is sourced from PubChem (CID 23716245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).