potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene

C10H14KNO3S2 — CID 21204713

IUPACpotassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
SMILESCCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H15NO3S2.K/c1-3-11(4-2)9-5-7-10(8-6-9)15-16(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyYYFOQGNTMASGCP-UHFFFAOYSA-M
MW299.46 g/mol
LogP-0.91
Rot. Bonds5

About potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene

potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene (PubChem CID 21204713) has the molecular formula C10H14KNO3S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene.

Molecular Properties

Compound Namepotassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
PubChem CID21204713
Molecular FormulaC10H14KNO3S2
Molecular Weight299.46 g/mol
Exact Mass299.01
IUPAC Namepotassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
SMILESCCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H15NO3S2.K/c1-3-11(4-2)9-5-7-10(8-6-9)15-16(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyYYFOQGNTMASGCP-UHFFFAOYSA-M
XLogP-0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-methylsulfonylaniline
CID 145223146
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
CID 99933129
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
4-(2-aminoethylsulfonyl)-N,N-diethylaniline
CID 84708887
N-[4-(diethylamino)phenyl]-N-(3,4-dimethylphenyl)sulfonyl-3,4-dimethylbenzenesulfonamide
CID 6432220
1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate
CID 172705641
N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
CID 173208450
N-[4-(diethylamino)phenyl]methanesulfonamide;hydrochloride
CID 45050507
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
N,N-diethyl-4-(propylsilylmethylsulfonyl)aniline
CID 161411518

Frequently Asked Questions

What is the IUPAC name of potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene?
The IUPAC name of potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene (CID 21204713) is potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene.
What is the SMILES notation for potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene?
The canonical SMILES for potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene is CCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene?
The InChIKey is YYFOQGNTMASGCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO3S2.K/c1-3-11(4-2)9-5-7-10(8-6-9)15-16(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene?
potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene has a molecular weight of 299.46 g/mol, XLogP of -0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene is sourced from PubChem (CID 21204713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).