6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate

C20H12N4O12S4-2 — CID 156600036

IUPAC6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]c(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)nc12
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-2
InChIKeyLYLOSUMZZKYEDT-UHFFFAOYSA-L
MW628.60 g/mol
LogP1.07
Rot. Bonds6

About 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate

6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate (PubChem CID 156600036) has the molecular formula C20H12N4O12S4-2 and a molecular weight of 628.60 g/mol. Its IUPAC name is 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate.

Molecular Properties

Compound Name6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
PubChem CID156600036
Molecular FormulaC20H12N4O12S4-2
Molecular Weight628.60 g/mol
Exact Mass627.93
IUPAC Name6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]c(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)nc12
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-2
InChIKeyLYLOSUMZZKYEDT-UHFFFAOYSA-L
XLogP1.07
TPSA280.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 52941877
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CID 44408147
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CID 44252086
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CID 50988466
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CID 15989559
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CID 5087367
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CID 19593954
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Frequently Asked Questions

What is the IUPAC name of 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The IUPAC name of 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate (CID 156600036) is 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate.
What is the SMILES notation for 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The canonical SMILES for 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]c(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)nc12.
What is the InChIKey of 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The InChIKey is LYLOSUMZZKYEDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-2.
What are the key properties of 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate has a molecular weight of 628.60 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate is sourced from PubChem (CID 156600036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).