1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate

C13H15F3N2O4S2 — CID 88506606

IUPAC1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
SMILESCC(=O)CSc1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15N2OS.CHF3O3S/c1-9(15)8-16-12-13(2)10-6-4-5-7-11(10)14(12)3;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyULQOKQRHACHBSV-UHFFFAOYSA-M
MW384.40 g/mol
LogP1.74
Rot. Bonds3

About 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate

1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate (PubChem CID 88506606) has the molecular formula C13H15F3N2O4S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
PubChem CID88506606
Molecular FormulaC13H15F3N2O4S2
Molecular Weight384.40 g/mol
Exact Mass384.04
IUPAC Name1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
SMILESCC(=O)CSc1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15N2OS.CHF3O3S/c1-9(15)8-16-12-13(2)10-6-4-5-7-11(10)14(12)3;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyULQOKQRHACHBSV-UHFFFAOYSA-M
XLogP1.74
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate?
The IUPAC name of 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate (CID 88506606) is 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate?
The canonical SMILES for 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate is CC(=O)CSc1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate?
The InChIKey is ULQOKQRHACHBSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2OS.CHF3O3S/c1-9(15)8-16-12-13(2)10-6-4-5-7-11(10)14(12)3;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate?
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate has a molecular weight of 384.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 88506606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).