[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate

C7H4ClF3N2O4S2 — CID 129197512

IUPAC[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=C(NS)c1ccc(OS(=O)(=O)C(F)(F)F)nc1Cl
InChIInChI=1S/C7H4ClF3N2O4S2/c8-5-3(6(14)13-18)1-2-4(12-5)17-19(15,16)7(9,10)11/h1-2,18H,(H,13,14)
InChIKeyVDFCRTBLBIXBGY-UHFFFAOYSA-N
MW336.70 g/mol
LogP1.54
Rot. Bonds3

About [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate

[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 129197512) has the molecular formula C7H4ClF3N2O4S2 and a molecular weight of 336.70 g/mol. Its IUPAC name is [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID129197512
Molecular FormulaC7H4ClF3N2O4S2
Molecular Weight336.70 g/mol
Exact Mass335.93
IUPAC Name[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=C(NS)c1ccc(OS(=O)(=O)C(F)(F)F)nc1Cl
InChIInChI=1S/C7H4ClF3N2O4S2/c8-5-3(6(14)13-18)1-2-4(12-5)17-19(15,16)7(9,10)11/h1-2,18H,(H,13,14)
InChIKeyVDFCRTBLBIXBGY-UHFFFAOYSA-N
XLogP1.54
TPSA85.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 87426689
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone
CID 71301905
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate (CID 129197512) is [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate is O=C(NS)c1ccc(OS(=O)(=O)C(F)(F)F)nc1Cl.
What is the InChIKey of [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is VDFCRTBLBIXBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O4S2/c8-5-3(6(14)13-18)1-2-4(12-5)17-19(15,16)7(9,10)11/h1-2,18H,(H,13,14).
What are the key properties of [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
[6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 336.70 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-(sulfanylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 129197512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).