dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate

C20H20K2N2O10S2 — CID 158211243

IUPACdipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
SMILESC=C1CC(=O)O1.CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[K+].[K+]
InChIInChI=1S/C10H11NO5S.C6H7NO3S.C4H4O2.2K/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16;7-5-1-3-6(4-2-5)11(8,9)10;1-3-2-4(5)6-3;;/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16);1-4H,7H2,(H,8,9,10);1-2H2;;/q;;;2*+1/p-2
InChIKeyGCCIJJQKNZAJCQ-UHFFFAOYSA-L
MW590.71 g/mol
LogP-4.86
Rot. Bonds5

About dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate

dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate (PubChem CID 158211243) has the molecular formula C20H20K2N2O10S2 and a molecular weight of 590.71 g/mol. Its IUPAC name is dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
PubChem CID158211243
Molecular FormulaC20H20K2N2O10S2
Molecular Weight590.71 g/mol
Exact Mass589.98
IUPAC Namedipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
SMILESC=C1CC(=O)O1.CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[K+].[K+]
InChIInChI=1S/C10H11NO5S.C6H7NO3S.C4H4O2.2K/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16;7-5-1-3-6(4-2-5)11(8,9)10;1-3-2-4(5)6-3;;/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16);1-4H,7H2,(H,8,9,10);1-2H2;;/q;;;2*+1/p-2
InChIKeyGCCIJJQKNZAJCQ-UHFFFAOYSA-L
XLogP-4.86
TPSA212.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 5-4.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate?
The IUPAC name of dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate (CID 158211243) is dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate.
What is the SMILES notation for dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate?
The canonical SMILES for dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate is C=C1CC(=O)O1.CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[K+].[K+].
What is the InChIKey of dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate?
The InChIKey is GCCIJJQKNZAJCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11NO5S.C6H7NO3S.C4H4O2.2K/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16;7-5-1-3-6(4-2-5)11(8,9)10;1-3-2-4(5)6-3;;/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16);1-4H,7H2,(H,8,9,10);1-2H2;;/q;;;2*+1/p-2.
What are the key properties of dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate?
dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate has a molecular weight of 590.71 g/mol, XLogP of -4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate is sourced from PubChem (CID 158211243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).