4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid

C20H13ClN2O4S — CID 50907932

IUPAC4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid
SMILESO=C(c1ccc(Cl)cc1)n1c(-c2ccc(S(=O)(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C20H13ClN2O4S/c21-15-9-5-14(6-10-15)20(24)23-18-4-2-1-3-17(18)22-19(23)13-7-11-16(12-8-13)28(25,26)27/h1-12H,(H,25,26,27)
InChIKeyWITXMTRAGFTXNC-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.29
Rot. Bonds3

About 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid

4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid (PubChem CID 50907932) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid
PubChem CID50907932
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Name4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid
SMILESO=C(c1ccc(Cl)cc1)n1c(-c2ccc(S(=O)(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C20H13ClN2O4S/c21-15-9-5-14(6-10-15)20(24)23-18-4-2-1-3-17(18)22-19(23)13-7-11-16(12-8-13)28(25,26)27/h1-12H,(H,25,26,27)
InChIKeyWITXMTRAGFTXNC-UHFFFAOYSA-N
XLogP4.29
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid (CID 50907932) is 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid is O=C(c1ccc(Cl)cc1)n1c(-c2ccc(S(=O)(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The InChIKey is WITXMTRAGFTXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c21-15-9-5-14(6-10-15)20(24)23-18-4-2-1-3-17(18)22-19(23)13-7-11-16(12-8-13)28(25,26)27/h1-12H,(H,25,26,27).
What are the key properties of 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid has a molecular weight of 412.85 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorobenzoyl)benzimidazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 50907932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).