4-acetyloxy-2,6-dinitrobenzenesulfonic acid

C8H6N2O9S — CID 131977049

IUPAC4-acetyloxy-2,6-dinitrobenzenesulfonic acid
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O9S/c1-4(11)19-5-2-6(9(12)13)8(20(16,17)18)7(3-5)10(14)15/h2-3H,1H3,(H,16,17,18)
InChIKeyZMDCLIUGCFTNOA-UHFFFAOYSA-N
MW306.21 g/mol
LogP0.68
Rot. Bonds4

About 4-acetyloxy-2,6-dinitrobenzenesulfonic acid

4-acetyloxy-2,6-dinitrobenzenesulfonic acid (PubChem CID 131977049) has the molecular formula C8H6N2O9S and a molecular weight of 306.21 g/mol. Its IUPAC name is 4-acetyloxy-2,6-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetyloxy-2,6-dinitrobenzenesulfonic acid
PubChem CID131977049
Molecular FormulaC8H6N2O9S
Molecular Weight306.21 g/mol
Exact Mass305.98
IUPAC Name4-acetyloxy-2,6-dinitrobenzenesulfonic acid
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O9S/c1-4(11)19-5-2-6(9(12)13)8(20(16,17)18)7(3-5)10(14)15/h2-3H,1H3,(H,16,17,18)
InChIKeyZMDCLIUGCFTNOA-UHFFFAOYSA-N
XLogP0.68
TPSA166.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
CID 159049388
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2,6-dinitrobenzenesulfonic acid?
The IUPAC name of 4-acetyloxy-2,6-dinitrobenzenesulfonic acid (CID 131977049) is 4-acetyloxy-2,6-dinitrobenzenesulfonic acid.
What is the SMILES notation for 4-acetyloxy-2,6-dinitrobenzenesulfonic acid?
The canonical SMILES for 4-acetyloxy-2,6-dinitrobenzenesulfonic acid is CC(=O)Oc1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-acetyloxy-2,6-dinitrobenzenesulfonic acid?
The InChIKey is ZMDCLIUGCFTNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O9S/c1-4(11)19-5-2-6(9(12)13)8(20(16,17)18)7(3-5)10(14)15/h2-3H,1H3,(H,16,17,18).
What are the key properties of 4-acetyloxy-2,6-dinitrobenzenesulfonic acid?
4-acetyloxy-2,6-dinitrobenzenesulfonic acid has a molecular weight of 306.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2,6-dinitrobenzenesulfonic acid is sourced from PubChem (CID 131977049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).