dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate

C10H10K2N2O6S2 — CID 160933616

IUPACdipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])CCCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1.[K+].[K+]
InChIInChI=1S/C10H12N2O6S2.2K/c13-19(14,15)5-1-2-10-11-8-4-3-7(20(16,17)18)6-9(8)12-10;;/h3-4,6H,1-2,5H2,(H,11,12)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeySTOYEJPAZXBJOT-UHFFFAOYSA-L
MW396.53 g/mol
LogP-6.05
Rot. Bonds5

About dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate

dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (PubChem CID 160933616) has the molecular formula C10H10K2N2O6S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namedipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
PubChem CID160933616
Molecular FormulaC10H10K2N2O6S2
Molecular Weight396.53 g/mol
Exact Mass395.93
IUPAC Namedipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])CCCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1.[K+].[K+]
InChIInChI=1S/C10H12N2O6S2.2K/c13-19(14,15)5-1-2-10-11-8-4-3-7(20(16,17)18)6-9(8)12-10;;/h3-4,6H,1-2,5H2,(H,11,12)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeySTOYEJPAZXBJOT-UHFFFAOYSA-L
XLogP-6.05
TPSA143.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-6.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3H-benzimidazole-5-sulfonate
CID 153436267
disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
CID 159487489
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454891
dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454462
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide
CID 171977614
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (CID 160933616) is dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is O=S(=O)([O-])CCCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1.[K+].[K+].
What is the InChIKey of dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is STOYEJPAZXBJOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12N2O6S2.2K/c13-19(14,15)5-1-2-10-11-8-4-3-7(20(16,17)18)6-9(8)12-10;;/h3-4,6H,1-2,5H2,(H,11,12)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 396.53 g/mol, XLogP of -6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 160933616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).