1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate

C20H17BF4N2O2S — CID 86643574

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
SMILESC[n+]1cn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H17N2O2S.BF4/c1-21-15-22(20-10-6-5-9-19(20)21)16-11-13-18(14-12-16)25(23,24)17-7-3-2-4-8-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1
InChIKeyLSVPMSHKYQVKNV-UHFFFAOYSA-N
MW436.24 g/mol
LogP4.59
Rot. Bonds3

About 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate

1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate (PubChem CID 86643574) has the molecular formula C20H17BF4N2O2S and a molecular weight of 436.24 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
PubChem CID86643574
Molecular FormulaC20H17BF4N2O2S
Molecular Weight436.24 g/mol
Exact Mass436.10
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
SMILESC[n+]1cn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H17N2O2S.BF4/c1-21-15-22(20-10-6-5-9-19(20)21)16-11-13-18(14-12-16)25(23,24)17-7-3-2-4-8-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1
InChIKeyLSVPMSHKYQVKNV-UHFFFAOYSA-N
XLogP4.59
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate (CID 86643574) is 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate is C[n+]1cn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate?
The InChIKey is LSVPMSHKYQVKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O2S.BF4/c1-21-15-22(20-10-6-5-9-19(20)21)16-11-13-18(14-12-16)25(23,24)17-7-3-2-4-8-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate?
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate has a molecular weight of 436.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 86643574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).