[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate

C10H4F5NO3S — CID 90001538

IUPAC[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2sc(C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H4F5NO3S/c11-9(12,10(13,14)15)7-16-6-4(19-8(17)18)2-1-3-5(6)20-7/h1-3H,(H,17,18)
InChIKeyDBGOVXPCKPBAMM-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.01
Rot. Bonds2

About [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate

[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate (PubChem CID 90001538) has the molecular formula C10H4F5NO3S and a molecular weight of 313.20 g/mol. Its IUPAC name is [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate
PubChem CID90001538
Molecular FormulaC10H4F5NO3S
Molecular Weight313.20 g/mol
Exact Mass312.98
IUPAC Name[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2sc(C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H4F5NO3S/c11-9(12,10(13,14)15)7-16-6-4(19-8(17)18)2-1-3-5(6)20-7/h1-3H,(H,17,18)
InChIKeyDBGOVXPCKPBAMM-UHFFFAOYSA-N
XLogP4.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate (CID 90001538) is [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate is O=C(O)Oc1cccc2sc(C(F)(F)C(F)(F)F)nc12.
What is the InChIKey of [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate?
The InChIKey is DBGOVXPCKPBAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO3S/c11-9(12,10(13,14)15)7-16-6-4(19-8(17)18)2-1-3-5(6)20-7/h1-3H,(H,17,18).
What are the key properties of [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate?
[2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate has a molecular weight of 313.20 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 90001538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).