1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate

C18H16N2O3S — CID 139632146

IUPAC1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc2cc3[nH+]c[nH]c3cc2c1
InChIInChI=1S/C11H8N2.C7H8O3S/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyKUDBDZKVBMSSBQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.03
Rot. Bonds1

About 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate

1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate (PubChem CID 139632146) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate
PubChem CID139632146
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc2cc3[nH+]c[nH]c3cc2c1
InChIInChI=1S/C11H8N2.C7H8O3S/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyKUDBDZKVBMSSBQ-UHFFFAOYSA-N
XLogP3.03
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
CID 12694148
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate (CID 139632146) is 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc2cc3[nH+]c[nH]c3cc2c1.
What is the InChIKey of 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is KUDBDZKVBMSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2.C7H8O3S/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,(H,12,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate?
1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 340.40 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 139632146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).