2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H24N2O5S — CID 44570306

IUPAC2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O5S/c1-2-3-8-24-26-22-15-19(33(30,31)32)13-14-23(22)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(28)29/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyWXEBUKFJCZGBIU-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.04
Rot. Bonds8

About 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 44570306) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID44570306
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O5S/c1-2-3-8-24-26-22-15-19(33(30,31)32)13-14-23(22)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(28)29/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyWXEBUKFJCZGBIU-UHFFFAOYSA-N
XLogP5.04
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
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 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 44570306) is 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(=O)(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is WXEBUKFJCZGBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-3-8-24-26-22-15-19(33(30,31)32)13-14-23(22)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(28)29/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-sulfobenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).