(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate

C12H6F3NO4S — CID 163258717

IUPAC(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate
SMILESO=C1Nc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23
InChIInChI=1S/C12H6F3NO4S/c13-12(14,15)21(18,19)20-8-5-4-6-2-1-3-7-9(6)10(8)11(17)16-7/h1-5H,(H,16,17)
InChIKeyZCZMGNVBMTUUOJ-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.63
Rot. Bonds2

About (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate

(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate (PubChem CID 163258717) has the molecular formula C12H6F3NO4S and a molecular weight of 317.24 g/mol. Its IUPAC name is (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate
PubChem CID163258717
Molecular FormulaC12H6F3NO4S
Molecular Weight317.24 g/mol
Exact Mass317.00
IUPAC Name(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate
SMILESO=C1Nc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23
InChIInChI=1S/C12H6F3NO4S/c13-12(14,15)21(18,19)20-8-5-4-6-2-1-3-7-9(6)10(8)11(17)16-7/h1-5H,(H,16,17)
InChIKeyZCZMGNVBMTUUOJ-UHFFFAOYSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[1-(2-aminophenyl)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate;15,25-dioxa-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene;methane
CID 165027667
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate (CID 163258717) is (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate is O=C1Nc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.
What is the InChIKey of (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate?
The InChIKey is ZCZMGNVBMTUUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO4S/c13-12(14,15)21(18,19)20-8-5-4-6-2-1-3-7-9(6)10(8)11(17)16-7/h1-5H,(H,16,17).
What are the key properties of (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate?
(2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate has a molecular weight of 317.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-benzo[cd]indol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 163258717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).