2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid

C14H10N4O9S3 — CID 20663689

IUPAC2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
SMILESO=S(O)Oc1ccc2nc(-c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H10N4O9S3/c19-28(20)27-6-1-2-8-9(3-6)16-13(15-8)14-17-10-4-7(29(21,22)23)5-11(12(10)18-14)30(24,25)26/h1-5H,(H,15,16)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyHBDXSGSBUHJQEW-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.12
Rot. Bonds5

About 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid

2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid (PubChem CID 20663689) has the molecular formula C14H10N4O9S3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
PubChem CID20663689
Molecular FormulaC14H10N4O9S3
Molecular Weight474.45 g/mol
Exact Mass473.96
IUPAC Name2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
SMILESO=S(O)Oc1ccc2nc(-c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H10N4O9S3/c19-28(20)27-6-1-2-8-9(3-6)16-13(15-8)14-17-10-4-7(29(21,22)23)5-11(12(10)18-14)30(24,25)26/h1-5H,(H,15,16)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyHBDXSGSBUHJQEW-UHFFFAOYSA-N
XLogP1.12
TPSA212.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
CID 20663686
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
CID 146157689
2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 90754109
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588
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
[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
8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid
CID 10772720
5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid
CID 118347006
tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
CID 141179576
5-methyl-2-[6-[[2-[4-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]benzenesulfonic acid
CID 59467402

Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid?
The IUPAC name of 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid (CID 20663689) is 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid.
What is the SMILES notation for 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid?
The canonical SMILES for 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid is O=S(O)Oc1ccc2nc(-c3nc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid?
The InChIKey is HBDXSGSBUHJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O9S3/c19-28(20)27-6-1-2-8-9(3-6)16-13(15-8)14-17-10-4-7(29(21,22)23)5-11(12(10)18-14)30(24,25)26/h1-5H,(H,15,16)(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid?
2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid has a molecular weight of 474.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid is sourced from PubChem (CID 20663689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).