2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid

C20H14N4O12S4 — CID 20632117

IUPAC2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(SOOO)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C20H14N4O12S4/c25-35-36-37-11-5-13-17(15(6-11)39(29,30)31)23-19(21-13)9-1-3-10(4-2-9)20-22-14-7-12(38(26,27)28)8-16(18(14)24-20)40(32,33)34/h1-8,25H,(H,21,23)(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyYUQAXUQTHJYIBR-UHFFFAOYSA-N
MW630.62 g/mol
LogP2.94
Rot. Bonds8

About 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid

2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid (PubChem CID 20632117) has the molecular formula C20H14N4O12S4 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
PubChem CID20632117
Molecular FormulaC20H14N4O12S4
Molecular Weight630.62 g/mol
Exact Mass629.95
IUPAC Name2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(SOOO)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C20H14N4O12S4/c25-35-36-37-11-5-13-17(15(6-11)39(29,30)31)23-19(21-13)9-1-3-10(4-2-9)20-22-14-7-12(38(26,27)28)8-16(18(14)24-20)40(32,33)34/h1-8,25H,(H,21,23)(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyYUQAXUQTHJYIBR-UHFFFAOYSA-N
XLogP2.94
TPSA259.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The IUPAC name of 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid (CID 20632117) is 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid.
What is the SMILES notation for 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The canonical SMILES for 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(SOOO)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The InChIKey is YUQAXUQTHJYIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O12S4/c25-35-36-37-11-5-13-17(15(6-11)39(29,30)31)23-19(21-13)9-1-3-10(4-2-9)20-22-14-7-12(38(26,27)28)8-16(18(14)24-20)40(32,33)34/h1-8,25H,(H,21,23)(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34).
What are the key properties of 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?
2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid has a molecular weight of 630.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-sulfo-6-(trioxidanylsulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid is sourced from PubChem (CID 20632117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).