tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate

C25H27F2NO10S — CID 164941952

IUPACtert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
SMILESCCCCC(Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(=O)OC)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F2NO10S/c1-6-7-11-18(22(31)37-24(2,3)4)36-15-12-14-9-8-10-16-19(14)17(13-15)21(30)28(20(16)29)38-39(33,34)25(26,27)23(32)35-5/h8-10,12-13,18H,6-7,11H2,1-5H3
InChIKeyBXJFWDLKKTWUCW-UHFFFAOYSA-N
MW571.55 g/mol
LogP3.74
Rot. Bonds10

About tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate

tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate (PubChem CID 164941952) has the molecular formula C25H27F2NO10S and a molecular weight of 571.55 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
PubChem CID164941952
Molecular FormulaC25H27F2NO10S
Molecular Weight571.55 g/mol
Exact Mass571.13
IUPAC Nametert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
SMILESCCCCC(Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(=O)OC)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F2NO10S/c1-6-7-11-18(22(31)37-24(2,3)4)36-15-12-14-9-8-10-16-19(14)17(13-15)21(30)28(20(16)29)38-39(33,34)25(26,27)23(32)35-5/h8-10,12-13,18H,6-7,11H2,1-5H3
InChIKeyBXJFWDLKKTWUCW-UHFFFAOYSA-N
XLogP3.74
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate?
The IUPAC name of tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate (CID 164941952) is tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate.
What is the SMILES notation for tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate?
The canonical SMILES for tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate is CCCCC(Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(=O)OC)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate?
The InChIKey is BXJFWDLKKTWUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO10S/c1-6-7-11-18(22(31)37-24(2,3)4)36-15-12-14-9-8-10-16-19(14)17(13-15)21(30)28(20(16)29)38-39(33,34)25(26,27)23(32)35-5/h8-10,12-13,18H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate?
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate has a molecular weight of 571.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate is sourced from PubChem (CID 164941952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).