2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate

C23H29NO7S2 — CID 163776976

IUPAC2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSc1ccc2c3c(cccc13)C(O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C23H29NO7S2/c1-4-6-8-15(5-2)13-30-20(25)14-32-19-12-11-18-21-16(19)9-7-10-17(21)22(26)24(23(18)27)31-33(3,28)29/h7,9-12,15,22,26H,4-6,8,13-14H2,1-3H3
InChIKeyMLHREHDREGVWFE-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.03
Rot. Bonds11

About 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate

2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate (PubChem CID 163776976) has the molecular formula C23H29NO7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate
PubChem CID163776976
Molecular FormulaC23H29NO7S2
Molecular Weight495.62 g/mol
Exact Mass495.14
IUPAC Name2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSc1ccc2c3c(cccc13)C(O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C23H29NO7S2/c1-4-6-8-15(5-2)13-30-20(25)14-32-19-12-11-18-21-16(19)9-7-10-17(21)22(26)24(23(18)27)31-33(3,28)29/h7,9-12,15,22,26H,4-6,8,13-14H2,1-3H3
InChIKeyMLHREHDREGVWFE-UHFFFAOYSA-N
XLogP4.03
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate with MolForge

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Related Compounds

7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 91052529
2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 89056214
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
CID 91827006
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
CID 165340867
2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate
CID 67905338
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate?
The IUPAC name of 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate (CID 163776976) is 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate is CCCCC(CC)COC(=O)CSc1ccc2c3c(cccc13)C(O)N(OS(C)(=O)=O)C2=O.
What is the InChIKey of 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate?
The InChIKey is MLHREHDREGVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S2/c1-4-6-8-15(5-2)13-30-20(25)14-32-19-12-11-18-21-16(19)9-7-10-17(21)22(26)24(23(18)27)31-33(3,28)29/h7,9-12,15,22,26H,4-6,8,13-14H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate?
2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate has a molecular weight of 495.62 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[(1-hydroxy-2-methylsulfonyloxy-3-oxo-1H-benzo[de]isoquinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 163776976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).