[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite

C14H9N4O6S2- — CID 20663686

IUPAC[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
SMILESO=S([O-])Oc1ccc2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H10N4O6S2/c19-25(20)24-7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(26(21,22)23)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyPFVFXUFPTDGDGH-UHFFFAOYSA-M
MW393.38 g/mol
LogP1.53
Rot. Bonds4

About [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite

[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite (PubChem CID 20663686) has the molecular formula C14H9N4O6S2- and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite.

Molecular Properties

Compound Name[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
PubChem CID20663686
Molecular FormulaC14H9N4O6S2-
Molecular Weight393.38 g/mol
Exact Mass393.00
IUPAC Name[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
SMILESO=S([O-])Oc1ccc2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H10N4O6S2/c19-25(20)24-7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(26(21,22)23)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyPFVFXUFPTDGDGH-UHFFFAOYSA-M
XLogP1.53
TPSA161.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
CID 20663689
[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
CID 161186066
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
CID 135972130
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588
2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
CID 138745875
cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
CID 87359736
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
CID 173286229
CID 173286229
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789

Frequently Asked Questions

What is the IUPAC name of [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite?
The IUPAC name of [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite (CID 20663686) is [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite.
What is the SMILES notation for [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite?
The canonical SMILES for [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite is O=S([O-])Oc1ccc2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1.
What is the InChIKey of [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite?
The InChIKey is PFVFXUFPTDGDGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N4O6S2/c19-25(20)24-7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(26(21,22)23)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/p-1.
What are the key properties of [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite?
[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite has a molecular weight of 393.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite is sourced from PubChem (CID 20663686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).