sulfino 2-phenyl-3H-benzimidazole-5-sulfonate

C13H10N2O5S2 — CID 137408588

IUPACsulfino 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(O)OS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2O5S2/c16-21(17)20-22(18,19)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17)
InChIKeySLAGXMLQHQESAV-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.07
Rot. Bonds4

About sulfino 2-phenyl-3H-benzimidazole-5-sulfonate

sulfino 2-phenyl-3H-benzimidazole-5-sulfonate (PubChem CID 137408588) has the molecular formula C13H10N2O5S2 and a molecular weight of 338.37 g/mol. Its IUPAC name is sulfino 2-phenyl-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namesulfino 2-phenyl-3H-benzimidazole-5-sulfonate
PubChem CID137408588
Molecular FormulaC13H10N2O5S2
Molecular Weight338.37 g/mol
Exact Mass338.00
IUPAC Namesulfino 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(O)OS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2O5S2/c16-21(17)20-22(18,19)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17)
InChIKeySLAGXMLQHQESAV-UHFFFAOYSA-N
XLogP2.07
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
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
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
2-phenyl-3H-benzimidazole-5-thiol
CID 57216404
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
CID 87359736
N-(2-methoxyethyl)-N-methyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 23936708
N,N-dihydroxy-2-phenyl-3H-benzimidazol-5-amine
CID 123138623
N,N-bis(2-cyanoethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 3728615
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787

Frequently Asked Questions

What is the IUPAC name of sulfino 2-phenyl-3H-benzimidazole-5-sulfonate?
The IUPAC name of sulfino 2-phenyl-3H-benzimidazole-5-sulfonate (CID 137408588) is sulfino 2-phenyl-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for sulfino 2-phenyl-3H-benzimidazole-5-sulfonate?
The canonical SMILES for sulfino 2-phenyl-3H-benzimidazole-5-sulfonate is O=S(O)OS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of sulfino 2-phenyl-3H-benzimidazole-5-sulfonate?
The InChIKey is SLAGXMLQHQESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S2/c16-21(17)20-22(18,19)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17).
What are the key properties of sulfino 2-phenyl-3H-benzimidazole-5-sulfonate?
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate has a molecular weight of 338.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfino 2-phenyl-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 137408588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).