naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)

C26H18F6N4O6S2 — CID 139082933

IUPACnaphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)
SMILESFC(F)(F)c1[nH]c2ccccc2[nH+]1.FC(F)(F)c1[nH]c2ccccc2[nH+]1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H8O6S2.2C8H5F3N2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-6H,(H,11,12,13)(H,14,15,16);2*1-4H,(H,12,13)
InChIKeySVWIYYKASZTLAU-UHFFFAOYSA-N
MW660.57 g/mol
LogP4.65
Rot. Bonds2

About naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)

naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium) (PubChem CID 139082933) has the molecular formula C26H18F6N4O6S2 and a molecular weight of 660.57 g/mol. Its IUPAC name is naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium).

Molecular Properties

Compound Namenaphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)
PubChem CID139082933
Molecular FormulaC26H18F6N4O6S2
Molecular Weight660.57 g/mol
Exact Mass660.06
IUPAC Namenaphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)
SMILESFC(F)(F)c1[nH]c2ccccc2[nH+]1.FC(F)(F)c1[nH]c2ccccc2[nH+]1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H8O6S2.2C8H5F3N2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-6H,(H,11,12,13)(H,14,15,16);2*1-4H,(H,12,13)
InChIKeySVWIYYKASZTLAU-UHFFFAOYSA-N
XLogP4.65
TPSA174.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10436869
2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24758469
2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 53341468
2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007900
Naphthalene-2-sulfonic acid (1H-benzoimidazol-2-yl)-amide
CID 3157932
N-[4-[6-(naphthalen-2-ylsulfonylamino)-1H-benzimidazol-2-yl]phenyl]naphthalene-2-sulfonamide
CID 134143711
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 25467722
1-(2-Naphthalenylsulfonyl)-2-(phenylmethyl)-1H-benzimidazole
CID 3317705
1-(1-Naphthalenylsulfonyl)-2-benzimidazolamine
CID 45253885
6-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10347330
6-[5-phenyl-2-[2-(trifluoromethylsulfanyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981604
CID 17981620
CID 17981620

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)?
The IUPAC name of naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium) (CID 139082933) is naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium).
What is the SMILES notation for naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)?
The canonical SMILES for naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium) is FC(F)(F)c1[nH]c2ccccc2[nH+]1.FC(F)(F)c1[nH]c2ccccc2[nH+]1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)?
The InChIKey is SVWIYYKASZTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S2.2C8H5F3N2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-6H,(H,11,12,13)(H,14,15,16);2*1-4H,(H,12,13).
What are the key properties of naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium)?
naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium) has a molecular weight of 660.57 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,5-disulfonate;bis(2-(trifluoromethyl)-1H-benzimidazol-3-ium) is sourced from PubChem (CID 139082933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).