[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate

C23H26N3O11PS2 — CID 158992935

IUPAC[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
SMILESCCc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H26N3O11PS2/c1-2-16-3-8-21(36-22(27)14-18(37-26(31)32)15-34-25(29)30)20(13-16)23(28)35-17-4-6-19(7-5-17)38(39,40)24-9-11-33-12-10-24/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,39,40)
InChIKeyVDZKGRGTQSGJOL-UHFFFAOYSA-N
MW615.58 g/mol
LogP2.75
Rot. Bonds13

About [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate (PubChem CID 158992935) has the molecular formula C23H26N3O11PS2 and a molecular weight of 615.58 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate.

Molecular Properties

Compound Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
PubChem CID158992935
Molecular FormulaC23H26N3O11PS2
Molecular Weight615.58 g/mol
Exact Mass615.07
IUPAC Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
SMILESCCc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H26N3O11PS2/c1-2-16-3-8-21(36-22(27)14-18(37-26(31)32)15-34-25(29)30)20(13-16)23(28)35-17-4-6-19(7-5-17)38(39,40)24-9-11-33-12-10-24/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,39,40)
InChIKeyVDZKGRGTQSGJOL-UHFFFAOYSA-N
XLogP2.75
TPSA169.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348
[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate
CID 90323629
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
CID 158273100
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate
CID 160862179
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
CID 140648941
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323676
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate
CID 158325767

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate?
The IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate (CID 158992935) is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate.
What is the SMILES notation for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate?
The canonical SMILES for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate is CCc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)(S)N3CCOCC3)cc2)c1.
What is the InChIKey of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate?
The InChIKey is VDZKGRGTQSGJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O11PS2/c1-2-16-3-8-21(36-22(27)14-18(37-26(31)32)15-34-25(29)30)20(13-16)23(28)35-17-4-6-19(7-5-17)38(39,40)24-9-11-33-12-10-24/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,39,40).
What are the key properties of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate?
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate has a molecular weight of 615.58 g/mol, XLogP of 2.75, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate is sourced from PubChem (CID 158992935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).