1H-benzimidazol-2-yl(difluoro)methanesulfonate

C8H5F2N2O3S- — CID 5047631

IUPAC1H-benzimidazol-2-yl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)c1nc2ccccc2[nH]1
InChIInChI=1S/C8H6F2N2O3S/c9-8(10,16(13,14)15)7-11-5-3-1-2-4-6(5)12-7/h1-4H,(H,11,12)(H,13,14,15)/p-1
InChIKeyLSVGNKDYGSHAGU-UHFFFAOYSA-M
MW247.20 g/mol
LogP1.16
Rot. Bonds2

About 1H-benzimidazol-2-yl(difluoro)methanesulfonate

1H-benzimidazol-2-yl(difluoro)methanesulfonate (PubChem CID 5047631) has the molecular formula C8H5F2N2O3S- and a molecular weight of 247.20 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl(difluoro)methanesulfonate.

Molecular Properties

Compound Name1H-benzimidazol-2-yl(difluoro)methanesulfonate
PubChem CID5047631
Molecular FormulaC8H5F2N2O3S-
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC Name1H-benzimidazol-2-yl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)c1nc2ccccc2[nH]1
InChIInChI=1S/C8H6F2N2O3S/c9-8(10,16(13,14)15)7-11-5-3-1-2-4-6(5)12-7/h1-4H,(H,11,12)(H,13,14,15)/p-1
InChIKeyLSVGNKDYGSHAGU-UHFFFAOYSA-M
XLogP1.16
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trisilver;bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 139153801
2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
naphthalene-1,5-disulfonic acid;bis(2-(trifluoromethyl)-1H-benzimidazole)
CID 171929578
N-(1H-benzimidazol-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 55213553
2-[2-(2-fluorophenyl)propan-2-yl]-1H-benzimidazole
CID 149030200
2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole
CID 98047967
[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
CID 87788958
2-methyl-1H-benzimidazole
CID 11984
1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
CID 57302546
1-(5-amino-1,3-dimethylpyrazol-4-yl)-1-(1H-benzimidazol-2-yl)-2,2,2-trifluoroethanol
CID 101497115
N-(1H-benzimidazol-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058649
2-[(1R)-1,2,2,2-tetrafluoroethyl]-1H-benzimidazole
CID 683204

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl(difluoro)methanesulfonate?
The IUPAC name of 1H-benzimidazol-2-yl(difluoro)methanesulfonate (CID 5047631) is 1H-benzimidazol-2-yl(difluoro)methanesulfonate.
What is the SMILES notation for 1H-benzimidazol-2-yl(difluoro)methanesulfonate?
The canonical SMILES for 1H-benzimidazol-2-yl(difluoro)methanesulfonate is O=S(=O)([O-])C(F)(F)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl(difluoro)methanesulfonate?
The InChIKey is LSVGNKDYGSHAGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F2N2O3S/c9-8(10,16(13,14)15)7-11-5-3-1-2-4-6(5)12-7/h1-4H,(H,11,12)(H,13,14,15)/p-1.
What are the key properties of 1H-benzimidazol-2-yl(difluoro)methanesulfonate?
1H-benzimidazol-2-yl(difluoro)methanesulfonate has a molecular weight of 247.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl(difluoro)methanesulfonate is sourced from PubChem (CID 5047631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).