potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate

C9H10KNO4S2 — CID 88792537

IUPACpotassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
SMILESCC(S)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C9H11NO4S2.K/c1-6(15)9(11)10-7-2-4-8(5-3-7)16(12,13)14;/h2-6,15H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyHIKLJTRJDJRHMC-UHFFFAOYSA-M
MW299.41 g/mol
LogP-2.15
Rot. Bonds3

About potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate

potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate (PubChem CID 88792537) has the molecular formula C9H10KNO4S2 and a molecular weight of 299.41 g/mol. Its IUPAC name is potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
PubChem CID88792537
Molecular FormulaC9H10KNO4S2
Molecular Weight299.41 g/mol
Exact Mass298.97
IUPAC Namepotassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
SMILESCC(S)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C9H11NO4S2.K/c1-6(15)9(11)10-7-2-4-8(5-3-7)16(12,13)14;/h2-6,15H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyHIKLJTRJDJRHMC-UHFFFAOYSA-M
XLogP-2.15
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 5-2.15
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-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914
disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate
CID 163684122
sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 23701624
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
CID 83768513
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392

Frequently Asked Questions

What is the IUPAC name of potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate?
The IUPAC name of potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate (CID 88792537) is potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate.
What is the SMILES notation for potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate?
The canonical SMILES for potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate is CC(S)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate?
The InChIKey is HIKLJTRJDJRHMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S2.K/c1-6(15)9(11)10-7-2-4-8(5-3-7)16(12,13)14;/h2-6,15H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate?
potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate has a molecular weight of 299.41 g/mol, XLogP of -2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate is sourced from PubChem (CID 88792537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).