2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate

C14H17NO9S2 — CID 90323498

IUPAC2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
SMILESCS(=O)(=O)SCCOC(=O)c1ccccc1OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C14H17NO9S2/c1-26(20,21)25-10-9-22-14(17)11-5-2-3-6-12(11)24-13(16)7-4-8-23-15(18)19/h2-3,5-6H,4,7-10H2,1H3
InChIKeyYYEZWYDBBWQCAE-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.43
Rot. Bonds11

About 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate

2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 90323498) has the molecular formula C14H17NO9S2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID90323498
Molecular FormulaC14H17NO9S2
Molecular Weight407.42 g/mol
Exact Mass407.03
IUPAC Name2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
SMILESCS(=O)(=O)SCCOC(=O)c1ccccc1OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C14H17NO9S2/c1-26(20,21)25-10-9-22-14(17)11-5-2-3-6-12(11)24-13(16)7-4-8-23-15(18)19/h2-3,5-6H,4,7-10H2,1H3
InChIKeyYYEZWYDBBWQCAE-UHFFFAOYSA-N
XLogP1.43
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
CID 70671082
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
CID 159740220
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
CID 158124338
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
dodecyl 2-propanoyloxybenzoate
CID 173224376
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
methyl 2-butanoyloxybenzoate
CID 836876

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate (CID 90323498) is 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate is CS(=O)(=O)SCCOC(=O)c1ccccc1OC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is YYEZWYDBBWQCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO9S2/c1-26(20,21)25-10-9-22-14(17)11-5-2-3-6-12(11)24-13(16)7-4-8-23-15(18)19/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate?
2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 407.42 g/mol, XLogP of 1.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).