potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate

C8H8KNO4S2 — CID 88792050

IUPACpotassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate
SMILESO=C(CS)Nc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C8H9NO4S2.K/c10-8(5-14)9-6-2-1-3-7(4-6)15(11,12)13;/h1-4,14H,5H2,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyMAPUHHCFECBUQP-UHFFFAOYSA-M
MW285.39 g/mol
LogP-2.54
Rot. Bonds3

About potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate

potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate (PubChem CID 88792050) has the molecular formula C8H8KNO4S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate
PubChem CID88792050
Molecular FormulaC8H8KNO4S2
Molecular Weight285.39 g/mol
Exact Mass284.95
IUPAC Namepotassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate
SMILESO=C(CS)Nc1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C8H9NO4S2.K/c10-8(5-14)9-6-2-1-3-7(4-6)15(11,12)13;/h1-4,14H,5H2,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyMAPUHHCFECBUQP-UHFFFAOYSA-M
XLogP-2.54
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-2.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
N-(3-anilinophenyl)-2-sulfanylacetamide
CID 164884048
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
3-amino-N-[3-(difluoromethylsulfonyl)phenyl]propanamide
CID 119315938
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-[3-(methylsulfamoyl)phenyl]-3-oxobutanamide
CID 61251053
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
4-hydroxy-N-(3-methylsulfonylphenyl)butanamide
CID 79193203

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate?
The IUPAC name of potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate (CID 88792050) is potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate.
What is the SMILES notation for potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate?
The canonical SMILES for potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate is O=C(CS)Nc1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate?
The InChIKey is MAPUHHCFECBUQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S2.K/c10-8(5-14)9-6-2-1-3-7(4-6)15(11,12)13;/h1-4,14H,5H2,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate?
potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate has a molecular weight of 285.39 g/mol, XLogP of -2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate is sourced from PubChem (CID 88792050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).