1-phenacylbenzimidazole-2-sulfonic acid

C15H12N2O4S — CID 142758042

IUPAC1-phenacylbenzimidazole-2-sulfonic acid
SMILESO=C(Cn1c(S(=O)(=O)O)nc2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2O4S/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)22(19,20)21/h1-9H,10H2,(H,19,20,21)
InChIKeyWVPRZYCTRDPMIC-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.17
Rot. Bonds4

About 1-phenacylbenzimidazole-2-sulfonic acid

1-phenacylbenzimidazole-2-sulfonic acid (PubChem CID 142758042) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-phenacylbenzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-phenacylbenzimidazole-2-sulfonic acid
PubChem CID142758042
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name1-phenacylbenzimidazole-2-sulfonic acid
SMILESO=C(Cn1c(S(=O)(=O)O)nc2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2O4S/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)22(19,20)21/h1-9H,10H2,(H,19,20,21)
InChIKeyWVPRZYCTRDPMIC-UHFFFAOYSA-N
XLogP2.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 30906896
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
1-phenylbenzimidazole-2-sulfonic acid
CID 2772410
1-sulfanylbenzimidazole-2-sulfonic acid
CID 87241928
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
CID 53312832
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazol-1-yl]-1-phenylethanone
CID 16999755
2-[2-[(2-methylphenoxy)methyl]benzimidazol-1-yl]-1-phenylethanone
CID 16997818
N-[1-(1-phenacylbenzimidazol-2-yl)ethyl]butanamide
CID 16968848
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910

Frequently Asked Questions

What is the IUPAC name of 1-phenacylbenzimidazole-2-sulfonic acid?
The IUPAC name of 1-phenacylbenzimidazole-2-sulfonic acid (CID 142758042) is 1-phenacylbenzimidazole-2-sulfonic acid.
What is the SMILES notation for 1-phenacylbenzimidazole-2-sulfonic acid?
The canonical SMILES for 1-phenacylbenzimidazole-2-sulfonic acid is O=C(Cn1c(S(=O)(=O)O)nc2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenacylbenzimidazole-2-sulfonic acid?
The InChIKey is WVPRZYCTRDPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)16-15(17)22(19,20)21/h1-9H,10H2,(H,19,20,21).
What are the key properties of 1-phenacylbenzimidazole-2-sulfonic acid?
1-phenacylbenzimidazole-2-sulfonic acid has a molecular weight of 316.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylbenzimidazole-2-sulfonic acid is sourced from PubChem (CID 142758042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).