methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate

C21H23NO9S — CID 143790884

IUPACmethanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(SCCCON=O)cc1.CO
InChIInChI=1S/C20H19NO8S.CH4O/c1-14(22)29-18-6-3-2-5-17(18)20(24)27-13-26-19(23)15-7-9-16(10-8-15)30-12-4-11-28-21-25;1-2/h2-3,5-10H,4,11-13H2,1H3;2H,1H3
InChIKeyMCMZORTUCMNLEE-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.37
Rot. Bonds11

About methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate

methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate (PubChem CID 143790884) has the molecular formula C21H23NO9S and a molecular weight of 465.48 g/mol. Its IUPAC name is methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Namemethanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate
PubChem CID143790884
Molecular FormulaC21H23NO9S
Molecular Weight465.48 g/mol
Exact Mass465.11
IUPAC Namemethanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(SCCCON=O)cc1.CO
InChIInChI=1S/C20H19NO8S.CH4O/c1-14(22)29-18-6-3-2-5-17(18)20(24)27-13-26-19(23)15-7-9-16(10-8-15)30-12-4-11-28-21-25;1-2/h2-3,5-10H,4,11-13H2,1H3;2H,1H3
InChIKeyMCMZORTUCMNLEE-UHFFFAOYSA-N
XLogP3.37
TPSA137.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
CID 90693700
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
CID 90874155
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618

Frequently Asked Questions

What is the IUPAC name of methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate?
The IUPAC name of methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate (CID 143790884) is methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate.
What is the SMILES notation for methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate?
The canonical SMILES for methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(SCCCON=O)cc1.CO.
What is the InChIKey of methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate?
The InChIKey is MCMZORTUCMNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO8S.CH4O/c1-14(22)29-18-6-3-2-5-17(18)20(24)27-13-26-19(23)15-7-9-16(10-8-15)30-12-4-11-28-21-25;1-2/h2-3,5-10H,4,11-13H2,1H3;2H,1H3.
What are the key properties of methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate?
methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate has a molecular weight of 465.48 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate is sourced from PubChem (CID 143790884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).