(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

C24H19F6NO5S — CID 134188464

IUPAC(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCCc1cc2c3c(cccc3c1)C(O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H19F6NO5S/c1-2-3-5-13-8-14-6-4-7-18-20(14)19(9-13)22(33)31(21(18)32)36-37(34,35)17-11-15(23(25,26)27)10-16(12-17)24(28,29)30/h4,6-12,21,32H,2-3,5H2,1H3
InChIKeyUWAAODWOBBODQC-UHFFFAOYSA-N
MW547.47 g/mol
LogP5.99
Rot. Bonds6

About (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 134188464) has the molecular formula C24H19F6NO5S and a molecular weight of 547.47 g/mol. Its IUPAC name is (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID134188464
Molecular FormulaC24H19F6NO5S
Molecular Weight547.47 g/mol
Exact Mass547.09
IUPAC Name(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCCc1cc2c3c(cccc3c1)C(O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H19F6NO5S/c1-2-3-5-13-8-14-6-4-7-18-20(14)19(9-13)22(33)31(21(18)32)36-37(34,35)17-11-15(23(25,26)27)10-16(12-17)24(28,29)30/h4,6-12,21,32H,2-3,5H2,1H3
InChIKeyUWAAODWOBBODQC-UHFFFAOYSA-N
XLogP5.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (CID 134188464) is (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is CCCCc1cc2c3c(cccc3c1)C(O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is UWAAODWOBBODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO5S/c1-2-3-5-13-8-14-6-4-7-18-20(14)19(9-13)22(33)31(21(18)32)36-37(34,35)17-11-15(23(25,26)27)10-16(12-17)24(28,29)30/h4,6-12,21,32H,2-3,5H2,1H3.
What are the key properties of (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 547.47 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 134188464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).