methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid

C9H9F3N2O4S — CID 144728382

IUPACmethanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
SMILESCO.O=S(=O)(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C8H5F3N2O3S.CH4O/c9-8(10,11)4-1-2-5-6(3-4)13-7(12-5)17(14,15)16;1-2/h1-3H,(H,12,13)(H,14,15,16);2H,1H3
InChIKeyDRKAUMXMSHAWDM-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.44
Rot. Bonds1

About methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid

methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid (PubChem CID 144728382) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Namemethanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
PubChem CID144728382
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Namemethanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
SMILESCO.O=S(=O)(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C8H5F3N2O3S.CH4O/c9-8(10,11)4-1-2-5-6(3-4)13-7(12-5)17(14,15)16;1-2/h1-3H,(H,12,13)(H,14,15,16);2H,1H3
InChIKeyDRKAUMXMSHAWDM-UHFFFAOYSA-N
XLogP1.44
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-2-ol
CID 81455714
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
CID 87680464
6-(trifluoromethyl)-1H-benzimidazole-2-carbohydrazide
CID 172562577
5,6-dichloro-1H-benzimidazole-2-sulfonic acid
CID 10038589
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 161165676
(3R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentane-1,2,3,4-tetrol
CID 162542970

Frequently Asked Questions

What is the IUPAC name of methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid (CID 144728382) is methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid is CO.O=S(=O)(O)c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid?
The InChIKey is DRKAUMXMSHAWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O3S.CH4O/c9-8(10,11)4-1-2-5-6(3-4)13-7(12-5)17(14,15)16;1-2/h1-3H,(H,12,13)(H,14,15,16);2H,1H3.
What are the key properties of methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid?
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid has a molecular weight of 298.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 144728382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).