cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid

C19H16N2O4S — CID 87359736

IUPACcyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
SMILESO=C1C=CC=CC1.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2O3S.C6H6O/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6/h1-8H,(H,14,15)(H,16,17,18);1-4H,5H2
InChIKeyFZRVZNSMOQJSCN-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.55
Rot. Bonds2

About cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid

cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid (PubChem CID 87359736) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
PubChem CID87359736
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namecyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
SMILESO=C1C=CC=CC1.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2O3S.C6H6O/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6/h1-8H,(H,14,15)(H,16,17,18);1-4H,5H2
InChIKeyFZRVZNSMOQJSCN-UHFFFAOYSA-N
XLogP3.55
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
CID 173286229
CID 173286229
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
N-(3-chlorophenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430107
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
N-(2-methoxyethyl)-N-methyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 23936708
N-(2,4-dimethylphenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430112

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid (CID 87359736) is cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid is O=C1C=CC=CC1.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid?
The InChIKey is FZRVZNSMOQJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S.C6H6O/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6/h1-8H,(H,14,15)(H,16,17,18);1-4H,5H2.
What are the key properties of cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid?
cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid has a molecular weight of 368.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 87359736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).